66563699 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 8 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 2 3 3 4 4 4 5 5 6 6 6 7 9 10 10 10 11 11 11 12 13 15 15 16 16 17 17 17 18 18 19 20 20 20 21 21 21 7 9 8 14 37 5 7 8 9 15 8 12 13 17 16 13 14 20 12 14 21 22 23 18 24 19 25 26 27 28 19 29 30 31 32 33 34 35 36 1 1 2 1 1 1 2 1 1 2 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 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 4.6783 4.3211 8.903 4.6783 3.732 5.9674 5.2619 4.9889 3.732 7.2566 7.6138 6.6353 6.2781 7.9244 2.866 2.866 6.2619 2 2 7.5673 8.2816 6.4427 5.864 2.866 2.866 6.2619 6.8819 6.2619 1.4631 1.4631 8.1566 7.7599 6.978 7.8202 8.6957 8.7431 9.0956 -2.3391 0.9652 1.0458 -0.7296 -1.0344 0.4271 -1.5344 0.2209 -2.0344 1.5838 -0.111 -0.3172 1.3776 0.8395 -0.5344 -2.5344 -1.5344 -1.0344 -2.0344 2.5344 -0.8553 -0.9065 1.8391 0.0856 -3.1544 -2.1544 -1.5344 -0.9144 -0.7244 -2.3444 2.3418 3.1237 2.727 -1.2693 -1.3168 -0.4412 1.6351 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 6 6 9 10 10 11 11 15 16 18 7 9 5 7 9 15 12 13 16 13 14 12 14 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 382 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E078300000000000000000000000000000012000000030600000000000004801F400001A00000800000C048098003206C00006408802A05200000208002420000888010608C80C26368E351A827960A4E01108B9878BCCF0CEA0000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-hydroxy-3,5-dimethyl-phenyl)-(2-methylbenzofuran-3-yl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-hydroxy-3,5-dimethylphenyl)-(2-methyl-3-benzofuranyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-hydroxy-3,5-dimethylphenyl)-(2-methyl-1-benzofuran-3-yl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-hydroxy-3,5-dimethylphenyl)-(2-methyl-1-benzofuran-3-yl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3,5-dimethyl-4-oxidanyl-phenyl)-(2-methyl-1-benzofuran-3-yl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-hydroxy-3,5-dimethyl-phenyl)-(2-methylbenzofuran-3-yl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H16O3/c1-10-8-13(9-11(2)17(10)19)18(20)16-12(3)21-15-7-5-4-6-14(15)16/h4-9,19H,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CIXADHNQIHMLIL-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.109944368 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H16O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC(=C1O)C)C(=O)C2=C(OC3=CC=CC=C32)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC(=C1O)C)C(=O)C2=C(OC3=CC=CC=C32)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 50.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.109944368 21 0 0 0 0 0 0 0 1 -1