3085829 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 8 8 8 8 8 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 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 17 17 18 18 21 21 21 22 22 22 13 21 12 33 19 22 20 37 20 7 8 23 24 9 25 26 10 11 14 15 12 20 13 27 16 16 17 28 18 29 30 19 31 19 32 34 35 36 38 39 40 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 2 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 8.9282 10.6603 2.866 9.7942 8.0622 7.1962 6.3301 8.0622 5.4641 8.9282 8.0622 9.7942 8.9282 4.5981 5.4641 9.7942 3.732 4.5981 3.732 8.9282 9.7942 2 7.5947 6.7976 5.9316 6.7287 7.5252 4.5981 6.001 10.3312 3.1951 4.5981 11.1972 9.4842 10.3312 10.1042 9.7942 1.69 1.4631 2.31 -2.31 0.69 2.19 2.19 2.19 0.69 0.19 0.19 0.69 0.69 -0.81 0.19 -1.31 0.19 1.69 -0.81 0.69 2.19 1.69 1.69 -2.81 1.69 1.165 1.165 -0.2849 -0.2849 -1.12 -0.43 2 -1.12 0.38 2.81 0.38 -3.3469 -3.12 -2.2731 2.81 2.2269 1.38 1.1531 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 12 13 14 15 17 18 10 11 14 15 12 13 16 16 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 351 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C04809802320E80000600880220D208000208002420000888010608C80C273686351A80716025E01508B90788ECFCCEA0000108001800004000021000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-4-methoxy-6-[2-(4-methoxyphenyl)ethyl]benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-4-methoxy-6-[2-(4-methoxyphenyl)ethyl]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-4-methoxy-6-[2-(4-methoxyphenyl)ethyl]benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-4-methoxy-6-[2-(4-methoxyphenyl)ethyl]benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxidanyl-benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-4-methoxy-6-[2-(4-methoxyphenyl)ethyl]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H18O5/c1-21-13-7-4-11(5-8-13)3-6-12-9-14(22-2)10-15(18)16(12)17(19)20/h4-5,7-10,18H,3,6H2,1-2H3,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QTSHPXKETKYZMV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 302.11542367 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H18O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 302.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)CCC2=C(C(=CC(=C2)OC)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)CCC2=C(C(=CC(=C2)OC)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 76 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 302.11542367 22 0 0 0 0 0 0 0 1 -1