69124008 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 46 8 8 8 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 1 1 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 15 16 17 17 17 19 19 19 20 20 21 21 22 22 23 23 24 24 25 15 19 18 43 18 5 10 13 6 7 8 12 9 11 10 18 14 17 26 16 27 28 29 30 31 32 33 15 34 16 35 36 37 38 20 39 40 21 22 23 41 24 42 25 44 25 45 46 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 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 46 3.7601 4.4411 5.8424 2.9511 3.7601 4.5691 3.7601 4.2601 2.894 3.2601 4.6261 5.5202 2 2.894 3.7601 4.6261 2.028 4.8479 4.6261 4.6261 5.4921 3.7601 5.4921 3.7601 4.6261 2.8956 5.163 5.3286 6.1098 5.7117 1.8084 1.4103 2.1916 2.3571 5.163 2.338 1.4911 1.718 5.2367 4.8382 6.0291 3.2231 4.8056 6.0291 3.2231 4.6261 -2.1315 5.1299 4.1118 2.4563 1.8685 2.4563 0.8685 3.4073 0.3685 3.4073 0.3685 2.1473 2.1473 -0.6315 -1.1315 -0.6315 0.8685 4.2164 -2.6315 -3.6315 -4.1315 -4.1315 -5.1315 -5.1315 -5.6315 3.9089 0.6785 1.5576 1.9557 2.7369 2.7369 1.9557 1.5576 -0.9415 -0.9415 1.4054 1.1785 0.3316 -2.7392 -2.0489 -3.8215 -3.8215 5.6315 -5.4415 -5.4415 -6.2515 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 6 7 7 8 9 11 14 15 20 20 21 22 23 24 5 10 6 8 9 11 10 14 16 15 16 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 448 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A300000000000000000000000000000016000000030600000000000000001D000001E00000800000C0CE19E063E8E930C1600A80334F74C0082882035202008D8212E4CD80C26FAC4B59B8679A8E6C011C8F9C7BCD8F38EA0000100001000004000020000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-benzyloxy-2-methyl-phenyl)-1,4-dimethyl-pyrrole-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dimethyl-5-(2-methyl-4-phenylmethoxyphenyl)-3-pyrrolecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dimethyl-5-(2-methyl-4-phenylmethoxyphenyl)pyrrole-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dimethyl-5-(2-methyl-4-phenylmethoxyphenyl)pyrrole-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dimethyl-5-(2-methyl-4-phenylmethoxy-phenyl)pyrrole-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-benzoxy-2-methyl-phenyl)-1,4-dimethyl-pyrrole-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H21NO3/c1-14-11-17(25-13-16-7-5-4-6-8-16)9-10-18(14)20-15(2)19(21(23)24)12-22(20)3/h4-12H,13H2,1-3H3,(H,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LCGYBLFPPWHVAA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 335.15214353 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H21NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 335.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C3=C(C(=CN3C)C(=O)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C3=C(C(=CN3C)C(=O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 51.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 335.15214353 25 0 0 0 0 0 0 0 1 -1