4483669 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 43 44 45 8 8 8 8 7 7 7 6 6 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 2 2 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 15 16 16 17 17 18 18 20 21 22 22 22 23 24 24 25 25 26 26 28 5 19 23 45 19 27 14 40 7 16 27 10 11 15 12 13 19 12 29 13 30 31 32 17 18 35 36 37 20 21 20 33 21 34 38 39 23 24 27 25 26 41 28 42 28 43 44 1 1 1 1 2 2 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 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 33 34 35 36 37 38 39 40 41 42 43 44 45 6.3301 2.866 5.4641 5.4641 5.4641 5.4641 4.5981 8.9282 7.1962 8.0622 8.9282 7.1962 8.0622 5.4641 9.7942 5.4641 4.5981 6.3301 6.3301 4.5981 6.3301 3.732 2.866 3.732 2 2.866 4.5981 2 8.0622 9.4651 6.6592 8.0622 4.0611 6.8671 10.1042 10.3312 9.4842 4.0611 6.8671 4.9272 4.269 1.4631 2.866 1.4631 2.3291 2.5 -2.5 4 -4 2 -2 -2.5 5 4 5.5 4 5 3.5 1 5.5 -1 0.5 0.5 3.5 -0.5 -0.5 -4 -3.5 -5 -4 -5.5 -3.5 -5 6.12 3.69 5.31 2.88 0.81 0.81 4.9631 5.81 6.0369 -0.81 -0.81 2.31 -5.31 -3.69 -6.12 -5.31 -2.19 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 14 14 16 16 17 18 22 22 23 24 25 26 10 11 12 13 12 13 17 18 20 21 20 21 23 24 25 26 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 552 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000000000000003060C0000000000000015000001E001C0800000C0C81980032CE805002008A0225D25800820000242200288801066CC808263682959380714066F01108D98798C8308E40008000000800008001000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(2-hydroxybenzoyl)azoanilino] 4-methylbenzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methylbenzoic acid [4-[(2-hydroxyphenyl)-oxomethyl]azoanilino] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(2-hydroxybenzoyl)diazenyl]anilino] 4-methylbenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(2-hydroxybenzoyl)diazenyl]anilino] 4-methylbenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [[4-[(2-hydroxyphenyl)carbonyldiazenyl]phenyl]amino] 4-methylbenzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methylbenzoic acid (4-salicyloylazoanilino) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H17N3O4/c1-14-6-8-15(9-7-14)21(27)28-24-17-12-10-16(11-13-17)22-23-20(26)18-4-2-3-5-19(18)25/h2-13,24-25H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DODHZFAYTKKOSI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 375.12190603 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H17N3O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 375.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C(=O)ONC2=CC=C(C=C2)N=NC(=O)C3=CC=CC=C3O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C(=O)ONC2=CC=C(C=C2)N=NC(=O)C3=CC=CC=C3O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 100 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 375.12190603 28 0 0 0 0 0 0 0 1 -1