69294165 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 26 27 27 27 28 28 29 29 30 30 31 32 32 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 24 28 25 29 6 8 42 43 7 9 44 45 10 46 47 11 48 49 12 50 51 13 52 53 14 54 55 15 56 57 16 58 59 17 60 61 18 62 63 19 64 65 20 66 67 21 68 69 22 70 71 23 72 73 24 74 75 25 76 77 26 78 79 27 80 81 82 83 84 85 86 87 88 89 90 91 30 32 31 33 31 34 92 33 93 94 35 95 36 96 37 38 39 97 40 98 41 99 41 100 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 34 30 95 35 36 96 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 14.9904 12.3923 15.8564 7.1962 18.4545 6.3301 18.4545 8.0622 17.5885 5.4641 19.3205 8.9282 17.5885 4.5981 19.3205 9.7942 16.7224 3.732 20.1865 10.6603 16.7224 2.866 20.1865 11.5263 15.8564 2 21.0526 13.2583 14.9904 14.1244 14.9904 13.2583 14.1244 14.1244 14.9904 14.9904 14.1244 15.8564 14.1244 15.8564 14.9904 7.5947 6.7976 19.0651 18.6665 5.9316 6.7287 17.8439 18.2424 7.6636 8.4607 16.9779 17.3764 5.8626 5.0656 19.9311 19.5326 9.3267 8.5297 18.199 17.8005 4.1996 4.9966 18.7099 19.1085 9.3957 10.1928 16.1119 16.5104 4.1306 3.3335 20.7971 20.3986 11.0588 10.2617 17.333 16.9345 2.4675 3.2646 19.576 19.9745 11.1278 11.9248 15.2458 15.6444 2.31 1.4631 1.69 20.7426 21.5895 21.3626 15.5273 12.7214 14.1244 13.5874 15.5273 13.5874 16.3933 13.5874 16.3933 8.25 2.75 0.75 2.75 -3.75 2.25 -4.75 2.25 -3.25 2.75 -5.25 2.75 -2.25 2.25 -6.25 2.25 -1.75 2.75 -6.75 2.75 -0.75 2.25 -7.75 2.25 -0.25 2.75 -8.25 2.25 1.25 2.75 2.25 1.25 0.75 3.75 4.25 5.25 5.75 5.75 6.75 6.75 7.25 3.225 3.225 -3.8577 -3.1674 1.775 1.775 -4.6423 -5.3326 1.775 1.775 -3.1423 -3.8326 3.225 3.225 -5.3577 -4.6674 3.225 3.225 -2.3577 -1.6674 1.775 1.775 -6.1423 -6.8326 1.775 1.775 -1.6423 -2.3326 3.225 3.225 -6.8577 -6.1674 3.225 3.225 -0.8577 -0.1674 1.775 1.775 -7.6423 -8.3326 1.775 1.775 -0.1423 -0.8326 3.2869 3.06 2.2131 -8.7869 -8.56 -7.7131 2.56 0.94 0.13 4.06 3.94 5.44 5.44 7.06 7.06 8 8 8 8 8 8 1 8 8 8 8 8 8 28 28 29 29 30 32 34 36 36 37 38 39 40 30 32 31 33 31 33 35 37 38 39 40 41 41 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 585 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 26 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3000001000000000000000000000000000000000306000000000000000014000001A0040000001AC04A098023206800004008002204200000208002020040888000608A80C262284311A823820A4C01108AA17C0C0B00E03000100000800000600020000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(4-bromophenyl)vinyl]-1,4-didodecoxy-benzene IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(4-bromophenyl)ethenyl]-1,4-didodecoxybenzene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(4-bromophenyl)ethenyl]-1,4-didodecoxybenzene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(4-bromophenyl)ethenyl]-1,4-didodecoxybenzene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(4-bromophenyl)ethenyl]-1,4-didodecoxy-benzene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(4-bromophenyl)vinyl]-1,4-dilauryloxy-benzene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C38H59BrO2/c1-3-5-7-9-11-13-15-17-19-21-31-40-37-29-30-38(35(33-37)26-23-34-24-27-36(39)28-25-34)41-32-22-20-18-16-14-12-10-8-6-4-2/h23-30,33H,3-22,31-32H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ITTZMXRMGWWADL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 16 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 626.36984 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C38H59BrO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 627.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCOC1=CC(=C(C=C1)OCCCCCCCCCCCC)C=CC2=CC=C(C=C2)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCOC1=CC(=C(C=C1)OCCCCCCCCCCCC)C=CC2=CC=C(C=C2)Br Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 18.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 626.36984 41 0 0 0 1 0 1 0 1 -1