70577819 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 8 8 8 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 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 5 6 6 6 7 8 8 9 9 10 12 12 13 13 14 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 27 28 28 28 29 29 29 30 30 30 7 8 14 21 18 22 10 43 11 7 11 13 12 9 10 16 17 11 14 31 15 32 15 33 19 34 20 35 19 20 36 37 23 38 39 25 40 41 24 42 27 28 26 44 29 30 45 46 47 48 49 50 51 52 53 54 55 56 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 8.9942 5.4641 13.3243 10.7263 8.9942 8.1282 8.1282 9.8602 10.7263 9.8602 8.9942 7.2342 7.2342 6.3282 6.3282 11.5923 10.7263 12.4583 12.4583 11.5923 4.5961 13.3243 3.732 2.8641 14.1904 14.1904 2 2.8602 15.0564 13.3243 7.2414 7.2414 5.7924 11.5923 10.1893 12.9952 11.5923 4.9928 4.1958 12.7137 13.1123 3.7344 10.7263 14.7273 1.6879 1.4643 2.3121 3.4802 2.8578 2.2402 14.7464 15.5933 15.3664 13.0143 12.7874 13.6343 0.75 0.7258 -0.75 2.75 3.75 2.25 1.25 1.25 0.75 2.25 2.75 0.7153 2.7847 1.2292 2.2708 1.25 -0.25 -0.25 0.75 -0.75 1.2225 -1.75 0.7192 1.2158 -2.25 -3.25 0.7125 2.2158 -3.75 -3.75 0.0954 3.4046 2.5829 1.87 -0.56 1.06 -1.37 1.699 1.6959 -1.6423 -2.3326 0.0992 3.37 -1.94 1.2482 0.4004 0.1768 2.2182 2.8358 2.2134 -4.2869 -4.06 -3.2131 -3.2131 -4.06 -4.2869 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 6 7 8 9 9 10 12 13 14 16 17 18 18 7 8 7 11 13 12 10 16 17 11 14 15 15 19 20 19 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 688 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000306080000000000000814000001A00000800000C04A098023206800006008802A05200020208002420000888014608C80C273684351A827960A5E01508A987C8ECACCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-hydroxy-7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-hydroxy-7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)phenyl]-1-benzopyran-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-hydroxy-7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-hydroxy-7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)phenyl]-3-oxidanyl-chromen-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-hydroxy-7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)phenyl]chromone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H26O5/c1-16(2)11-13-28-19-7-5-18(6-8-19)25-24(27)23(26)21-10-9-20(15-22(21)30-25)29-14-12-17(3)4/h5-12,15,27H,13-14H2,1-4H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NVMPIVJDITVDOY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.17802393 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H26O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CCOC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)OCC=C(C)C)O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CCOC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)OCC=C(C)C)O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 65 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.17802393 30 0 0 0 0 0 0 0 1 -1