70409750 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 41 8 8 8 8 6 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 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 15 16 17 18 18 19 19 20 23 23 23 22 23 21 38 21 22 7 9 24 25 8 10 26 27 11 14 12 13 10 28 29 18 21 16 30 17 31 19 32 16 17 22 33 34 20 35 20 36 37 39 40 41 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 9 5 28 10 6 29 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 32 33 34 35 36 37 38 39 40 41 2.866 12.3923 10.6603 3.732 9.7942 7.1962 10.6603 6.3301 8.9282 8.0622 11.5263 6.3301 5.4641 10.6603 4.5981 5.4641 4.5981 12.3923 11.5263 12.3923 11.5263 3.732 2 10.1928 9.3957 6.7976 7.5947 8.9282 8.0622 6.8671 5.4641 10.1233 5.4641 4.0611 12.9292 11.5263 12.9292 12.3923 2.31 1.4631 1.69 0.75 1.25 1.25 2.25 -0.25 -0.75 -0.75 -0.25 -0.75 -0.25 -0.25 0.75 -0.75 -1.75 0.75 1.25 -0.25 -0.75 -2.25 -1.75 0.75 1.25 1.25 0.2249 0.2249 -1.225 -1.225 -1.37 0.37 1.06 -1.37 -2.06 1.87 -0.56 -0.44 -2.87 -2.06 1.87 1.7869 1.56 0.7131 8 8 8 8 1 8 8 8 8 8 8 8 8 7 7 8 8 9 11 12 13 14 15 15 18 19 11 14 12 13 10 18 16 17 19 16 17 20 20 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 421 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C00809802320880000600880220D208000200002400000888010008C808263280351880710024C00108B98788C8F08EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(4-methoxycarbonylphenyl)but-2-enyl]benzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(4-methoxycarbonylphenyl)but-2-enyl]benzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(4-methoxycarbonylphenyl)but-2-enyl]benzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(4-methoxycarbonylphenyl)but-2-enyl]benzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(4-methoxycarbonylphenyl)but-2-enyl]benzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(4-carbomethoxyphenyl)but-2-enyl]benzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H18O4/c1-23-19(22)16-12-10-14(11-13-16)6-2-3-7-15-8-4-5-9-17(15)18(20)21/h2-5,8-13H,6-7H2,1H3,(H,20,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IRJUPPDWADVOQJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.12050905 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H18O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC(=O)C1=CC=C(C=C1)CC=CCC2=CC=CC=C2C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC(=O)C1=CC=C(C=C1)CC=CCC2=CC=CC=C2C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 63.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.12050905 23 0 0 0 1 0 1 0 1 -1