56074601 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 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 -1 8 1 1 1 2 2 3 4 5 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 17 18 18 20 21 21 22 22 23 23 24 25 25 25 26 26 26 13 25 19 26 17 19 8 8 9 17 29 16 10 11 12 19 14 27 13 28 14 30 16 18 21 22 20 20 31 32 23 33 24 34 24 35 36 37 38 39 40 41 42 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 18 15 31 20 32 17 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 5.4641 2.866 7.1962 3.732 9.7942 8.9282 5.4641 8.9282 5.4641 4.5981 6.3301 4.5981 5.4641 6.3301 7.1962 8.0622 6.3301 7.1962 3.732 6.3301 6.3301 8.0622 6.3301 7.1962 6.3301 2 6.8671 4.0611 4.9272 6.8671 7.7331 5.7932 5.7932 8.5991 5.7932 7.1962 6.0201 6.8671 6.6401 2.31 1.4631 1.69 -4.25 -1.75 -0.25 -0.25 3.25 1.75 -0.25 2.75 -1.25 -1.75 -1.75 -2.75 -3.25 -2.75 2.75 3.25 0.25 1.75 -1.25 1.25 3.25 4.25 4.25 4.75 -4.75 -1.25 -1.44 -3.06 0.06 -3.06 1.44 1.56 2.94 4.56 4.56 5.37 -5.2869 -5.06 -4.2131 -0.7131 -0.94 -1.7869 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 12 13 15 15 16 21 22 23 10 11 12 14 13 14 16 21 22 23 24 24 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 544 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 1 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 00000371E07B3800000000000000000000000000000000000000306000000000000000014000001E00140000000C0C81980232CE82D04400890225D25B00820800252200288801066CCA0C263AC4B59B8431A866D411C8E9C7FAC8308E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 5-methoxy-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-methoxy-2-[[(E)-3-(2-nitrophenyl)-1-oxoprop-2-enyl]amino]benzoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 5-methoxy-2-[[(<I>E</I>)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 5-methoxy-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 5-methoxy-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-methoxy-2-[[(E)-3-(2-nitrophenyl)acryloyl]amino]benzoic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H16N2O6/c1-25-13-8-9-15(14(11-13)18(22)26-2)19-17(21)10-7-12-5-3-4-6-16(12)20(23)24/h3-11H,1-2H3,(H,19,21)/b10-7+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BLHPLJWCTOXCLN-JXMROGBWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.10083623 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H16N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC(=C(C=C1)NC(=O)C=CC2=CC=CC=C2[N+](=O)[O-])C(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC(=C(C=C1)NC(=O)/C=C/C2=CC=CC=C2[N+](=O)[O-])C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 110 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.10083623 26 0 0 0 1 1 0 0 1 -1