2172366 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 42 17 8 8 8 8 8 7 7 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 2 2 3 3 4 5 5 6 7 7 7 8 9 9 9 10 10 11 12 12 13 14 14 15 15 17 17 18 18 19 19 21 21 22 22 23 25 25 25 26 26 26 16 10 25 13 26 20 24 42 24 12 20 31 27 11 14 15 11 13 28 17 19 16 16 29 18 30 21 24 20 27 22 32 23 33 23 34 35 36 37 38 39 40 41 1 1 1 1 1 2 1 1 2 1 1 1 3 2 1 1 1 2 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 15 9 30 18 27 20 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 37 38 39 40 41 42 6.3301 2.866 4.5981 4.5981 8.9282 8.0622 6.3301 7.1962 4.5981 3.732 3.732 6.3301 4.5981 5.4641 4.5981 5.4641 7.1962 5.4641 5.4641 5.4641 7.1962 5.4641 6.3301 8.0622 2 3.732 6.3301 3.1951 6.001 4.0611 6.8671 4.9272 7.7331 4.9272 6.3301 2.31 1.4631 1.69 3.422 3.1951 4.042 9.4651 -3.25 -3.25 -4.25 1.75 3.25 1.75 1.75 -0.75 -1.25 -2.75 -1.75 2.75 -3.25 -1.75 -0.25 -2.75 3.25 0.25 3.25 1.25 4.25 4.25 4.75 2.75 -2.75 -4.75 -0.25 -1.44 -1.44 0.06 1.44 2.94 4.56 4.56 5.37 -2.2131 -2.44 -3.2869 -4.2131 -5.06 -5.2869 2.94 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 12 12 13 14 17 19 21 22 11 14 11 13 17 19 16 16 21 22 23 23 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 629 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B3800040000000000000000000000000000000000306000000000000000014000001E02100800000C0E81982232CE82C00600980625D25800A2080025274008880106EFC80DA63BC5B79B8471AA66D411CAF9C798C8308E20000121000248004000024200049000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(E)-3-(3-chloro-4,5-dimethoxy-phenyl)-2-cyano-prop-2-enoyl]amino]benzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-1-oxoprop-2-enyl]amino]benzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(<I>E</I>)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(E)-3-(3-chloranyl-4,5-dimethoxy-phenyl)-2-cyano-prop-2-enoyl]amino]benzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(E)-3-(3-chloro-4,5-dimethoxy-phenyl)-2-cyano-acryloyl]amino]benzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H15ClN2O5/c1-26-16-9-11(8-14(20)17(16)27-2)7-12(10-21)18(23)22-15-6-4-3-5-13(15)19(24)25/h3-9H,1-2H3,(H,22,23)(H,24,25)/b12-7+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IXUNVUXUGUEWBQ-KPKJPENVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.0669493 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H15ClN2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C(=CC(=C1)C=C(C#N)C(=O)NC2=CC=CC=C2C(=O)O)Cl)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C(=CC(=C1)/C=C(\C#N)/C(=O)NC2=CC=CC=C2C(=O)O)Cl)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.0669493 27 0 0 0 1 1 0 0 1 -1