5734190 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 8 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 2 2 3 3 4 5 5 5 6 7 7 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 17 18 19 20 20 21 22 22 22 6 7 19 22 16 33 13 6 8 9 11 8 12 23 14 24 13 15 16 17 25 18 26 18 17 28 19 27 20 30 29 21 21 31 32 34 35 36 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 12 7 26 18 29 13 2 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 4.6783 10.7619 6.7619 8.2619 3.732 3.732 5.2619 4.6783 2.866 8.2619 2.866 6.2619 7.7619 2 9.2619 7.7619 2 6.7619 9.7619 8.2619 9.2619 11.2619 4.8709 2.866 2.866 6.5719 9.5719 1.4631 6.4519 1.4631 7.9519 9.5719 6.4519 10.7249 11.5719 11.7988 0.4273 -1.366 -1.366 1.232 1.732 0.7321 1.232 2.0368 2.232 -0.5 0.2321 1.232 0.366 1.732 -0.5 -1.366 0.7321 0.366 -1.366 -2.232 -2.232 -2.232 2.6261 2.8521 -0.3879 1.769 0.0369 2.042 -0.1709 0.4221 -2.769 -2.769 -1.903 -2.542 -2.769 -1.922 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 5 6 7 9 10 10 11 14 15 16 19 20 6 7 6 8 9 11 8 14 15 16 17 17 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 419 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C078380000000000000000000000000000012000000030600000000000004801F400001A00000800000C048098023206C00006408802A05200000208002420000888010608C80C263686351A827960A4E01108B987CAC8B08E01000100000800000200020000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(benzofuran-2-yl)-1-(2-hydroxy-5-methoxy-phenyl)prop-2-en-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(2-benzofuranyl)-1-(2-hydroxy-5-methoxyphenyl)-2-propen-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-3-(1-benzofuran-2-yl)-1-(2-hydroxy-5-methoxyphenyl)prop-2-en-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(1-benzofuran-2-yl)-1-(2-hydroxy-5-methoxyphenyl)prop-2-en-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(1-benzofuran-2-yl)-1-(5-methoxy-2-oxidanyl-phenyl)prop-2-en-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(benzofuran-2-yl)-1-(2-hydroxy-5-methoxy-phenyl)prop-2-en-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H14O4/c1-21-13-6-8-16(19)15(11-13)17(20)9-7-14-10-12-4-2-3-5-18(12)22-14/h2-11,19H,1H3/b9-7+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NBKUUVAJLSZOMN-VQHVLOKHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 294.08920892 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H14O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 294.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=C(C=C1)O)C(=O)C=CC2=CC3=CC=CC=C3O2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=C(C=C1)O)C(=O)/C=C/C2=CC3=CC=CC=C3O2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 59.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 294.08920892 22 0 0 0 1 1 0 0 1 -1