71293176 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 35 8 8 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 18 19 19 19 20 20 20 21 21 21 15 4 9 14 19 5 8 22 6 23 24 7 25 26 9 11 10 12 13 14 27 15 28 16 29 17 30 18 17 18 31 32 33 20 21 34 35 36 37 38 39 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 2 5 8 22 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 2 5.5301 8.1282 6.3961 6.3961 5.5301 4.6641 7.2622 4.6641 7.2622 3.7702 8.1282 3.7702 8.1282 2.8641 8.9942 2.8641 8.9942 8.9942 8.9942 9.8602 6.9331 7.0067 6.6082 5.9286 5.1316 6.7252 3.7773 8.1282 3.7773 9.5312 2.3284 9.5312 8.4573 8.3742 8.9942 9.6142 10.1703 10.3972 9.5502 3.0068 0.9827 -1.5173 1.4827 2.4827 2.9827 2.4827 0.9827 1.4827 -0.0173 3.0173 1.4827 0.948 -0.5173 2.5035 0.9827 1.4619 -0.0173 -2.0173 -3.0173 -1.5173 1.7927 2.375 3.0653 3.4576 3.4576 -0.3273 3.6373 2.1027 0.328 1.2927 1.1498 -0.3273 -2.3273 -3.0173 -3.6373 -3.0173 -2.0543 -1.2073 -0.9804 3 8 8 8 8 8 8 8 8 8 8 8 8 4 7 7 8 8 9 10 11 12 13 14 15 16 8 9 11 10 12 13 14 15 16 17 18 17 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 333 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000001000000000000000000000000000000000346080000000000000914000001A0040000001AC14A098023206800004008002204200000208002020040888000608A80C262284311A823820A4C01108AA17C0C0F00E00100110000800000020022000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-bromo-2-(3-isopropoxyphenyl)chromane IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-bromo-2-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-1-benzopyran IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-bromo-2-(3-propan-2-yloxyphenyl)-3,4-dihydro-2<I>H</I>-chromene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-bromo-2-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-chromene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-bromanyl-2-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-chromene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-bromo-2-(3-isopropoxyphenyl)chroman InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H19BrO2/c1-12(2)20-16-5-3-4-13(11-16)17-8-6-14-10-15(19)7-9-18(14)21-17/h3-5,7,9-12,17H,6,8H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PHAGABIMAWMISQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.05684 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H19BrO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)OC1=CC=CC(=C1)C2CCC3=C(O2)C=CC(=C3)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)OC1=CC=CC(=C1)C2CCC3=C(O2)C=CC(=C3)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 2021.05.07 346.05684 21 1 0 1 0 0 0 0 1 -1