70097483 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 17 17 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 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 13 15 16 16 17 18 18 19 15 17 14 31 14 6 13 14 20 8 9 10 11 12 10 21 11 22 23 24 15 16 25 26 27 18 17 28 19 19 29 30 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 5 6 13 14 20 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 5.4641 2 2.866 2 3.732 3.732 3.732 4.5981 2.866 4.5981 2.866 3.732 4.5981 2.866 4.5981 2.866 2.866 4.5981 3.732 3.732 5.135 2.3291 5.135 2.3291 4.2881 5.135 4.9081 2.3291 5.135 3.732 2.3291 1.905 3.905 -3.595 -2.095 -2.095 -1.095 0.905 -0.595 -0.595 0.405 0.405 1.905 -2.595 -2.595 2.405 2.405 3.405 3.405 3.905 -2.715 -0.905 -0.905 0.715 0.715 -3.1319 -2.905 -2.0581 2.095 3.715 4.525 -3.905 3 8 8 8 8 8 8 8 8 8 8 8 8 5 6 6 7 7 8 9 12 12 15 16 17 18 13 8 9 10 11 10 11 15 16 18 17 19 19 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 313 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371C0703000060000000000000000000000000000000000306000000000000000014000001A02000800000D02809820320880000200880220D2080002000020050008880100028808203281171080600024C00108880788C8E08EC0001020000100008000204000020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(2,5-dichlorophenyl)phenyl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(2,5-dichlorophenyl)phenyl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(2,5-dichlorophenyl)phenyl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(2,5-dichlorophenyl)phenyl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[2,5-bis(chloranyl)phenyl]phenyl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(2,5-dichlorophenyl)phenyl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H12Cl2O2/c1-9(15(18)19)10-2-4-11(5-3-10)13-8-12(16)6-7-14(13)17/h2-9H,1H3,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YIADJAKATMEHIO-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.0214350 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H12Cl2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=C(C=C1)C2=C(C=CC(=C2)Cl)Cl)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=C(C=C1)C2=C(C=CC(=C2)Cl)Cl)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.0214350 19 1 0 1 0 0 0 0 1 -1