69229773 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 8 8 8 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 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 16 16 16 17 18 18 18 8 29 15 17 17 5 6 8 9 10 7 19 11 16 12 13 20 14 21 12 22 23 15 24 15 25 26 27 28 18 30 31 32 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 2 1 2 1 1 2 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 2.5369 4.269 6.001 4.269 4.269 5.135 5.135 3.403 5.135 3.403 4.269 3.403 5.135 3.403 4.269 6.001 5.135 5.135 5.672 5.672 2.866 4.269 2.866 5.672 2.866 5.691 6.538 6.311 2 5.755 5.135 4.515 -1.75 2.25 2.25 -1.75 -0.75 -2.25 -3.25 -2.25 -0.25 -0.25 -3.75 -3.25 0.75 0.75 1.25 -3.75 2.75 3.75 -1.94 -0.56 -0.56 -4.37 -3.56 1.06 1.06 -4.2869 -4.06 -3.2131 -2.06 3.75 4.37 3.75 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 7 8 9 10 11 13 14 6 8 9 10 7 11 12 13 14 12 15 15 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 282 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0703000000000000000000000000000000000000000306000000000000000014000001A00000800000C04809800320E80000600880220D208000208002020000888000608880C262286311A827A20A4C01108B80780C0F00EA0000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(2-hydroxy-5-methyl-phenyl)phenyl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [4-(2-hydroxy-5-methylphenyl)phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(2-hydroxy-5-methylphenyl)phenyl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(2-hydroxy-5-methylphenyl)phenyl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(5-methyl-2-oxidanyl-phenyl)phenyl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [4-(2-hydroxy-5-methyl-phenyl)phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H14O3/c1-10-3-8-15(17)14(9-10)12-4-6-13(7-5-12)18-11(2)16/h3-9,17H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IKOIZMTZSFOHDG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 242.094294304 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H14O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 242.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)O)C2=CC=C(C=C2)OC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)O)C2=CC=C(C=C2)OC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 242.094294304 18 0 0 0 0 0 0 0 1 -1