3-(2-cyano-4-methylphenyl)-5-methoxycarbonylbenzoic acid;3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoate

C113H98BrF3N10O20 — CID 158030924

About 3-(2-cyano-4-methylphenyl)-5-methoxycarbonylbenzoic acid;3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoate

3-(2-cyano-4-methylphenyl)-5-methoxycarbonylbenzoic acid;3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoate (PubChem CID 158030924) has the molecular formula C113H98BrF3N10O20 and a molecular weight of 2052.97 g/mol. Its IUPAC name is 3-(2-cyano-4-methylphenyl)-5-methoxycarbonylbenzoic acid;3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoate.

Molecular Properties

• Compound Name: 3-(2-cyano-4-methylphenyl)-5-methoxycarbonylbenzoic acid;3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoate
• PubChem CID: 158030924
• Molecular Formula: C113H98BrF3N10O20
• Molecular Weight: 2052.97 g/mol
• Exact Mass: 2050.61
• IUPAC Name: 3-(2-cyano-4-methylphenyl)-5-methoxycarbonylbenzoic acid;3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoate
• SMILES: COC(=O)c1cc(Br)cc(C(=O)OC)c1.COC(=O)c1cc(C(=O)N2CCCC2)cc(-c2ccc(C)cc2C#N)c1.COC(=O)c1cc(C(=O)O)cc(-c2ccc(C)cc2C#N)c1.COC(=O)c1cc(C(=O)OC)cc(-c2ccc(C)cc2C#N)c1.Cc1ccc(-c2cc(C(=O)NCc3ccc(C(F)(F)F)nc3)cc(C(=O)N3CCCC3)c2)c(C#N)c1.Cc1ccc(-c2cc(C(=O)O)cc(C(=O)N3CCCC3)c2)c(C#N)c1
• InChI: InChI=1S/C27H23F3N4O2.C21H20N2O3.C20H18N2O3.C18H15NO4.C17H13NO4.C10H9BrO4/c1-17-4-6-23(22(10-17)14-31)19-11-20(13-21(12-19)26(36)34-8-2-3-9-34)25(35)33-16-18-5-7-24(32-15-18)27(28,29)30;1-14-5-6-19(18(9-14)13-22)15-10-16(12-17(11-15)21(25)26-2)20(24)23-7-3-4-8-23;1-13-4-5-18(17(8-13)12-21)14-9-15(11-16(10-14)20(24)25)19(23)22-6-2-3-7-22;1-11-4-5-16(15(6-11)10-19)12-7-13(17(20)22-2)9-14(8-12)18(21)23-3;1-10-3-4-15(14(5-10)9-18)11-6-12(16(19)20)8-13(7-11)17(21)22-2;1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h4-7,10-13,15H,2-3,8-9,16H2,1H3,(H,33,35);5-6,9-12H,3-4,7-8H2,1-2H3;4-5,8-11H,2-3,6-7H2,1H3,(H,24,25);4-9H,1-3H3;3-8H,1-2H3,(H,19,20);3-5H,1-2H3
• InChIKey: FHDZDCZZDVQITK-UHFFFAOYSA-N
• XLogP: 20.29
• TPSA: 454.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2052.97
LogP ≤ 5	20.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-4-methylphenyl)-5-methoxycarbonylbenzoic acid;3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoate?

The IUPAC name of 3-(2-cyano-4-methylphenyl)-5-methoxycarbonylbenzoic acid;3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoate (CID 158030924) is 3-(2-cyano-4-methylphenyl)-5-methoxycarbonylbenzoic acid;3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoate.

What is the SMILES notation for 3-(2-cyano-4-methylphenyl)-5-methoxycarbonylbenzoic acid;3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoate?

The canonical SMILES for 3-(2-cyano-4-methylphenyl)-5-methoxycarbonylbenzoic acid;3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoate is COC(=O)c1cc(Br)cc(C(=O)OC)c1.COC(=O)c1cc(C(=O)N2CCCC2)cc(-c2ccc(C)cc2C#N)c1.COC(=O)c1cc(C(=O)O)cc(-c2ccc(C)cc2C#N)c1.COC(=O)c1cc(C(=O)OC)cc(-c2ccc(C)cc2C#N)c1.Cc1ccc(-c2cc(C(=O)NCc3ccc(C(F)(F)F)nc3)cc(C(=O)N3CCCC3)c2)c(C#N)c1.Cc1ccc(-c2cc(C(=O)O)cc(C(=O)N3CCCC3)c2)c(C#N)c1.

What is the InChIKey of 3-(2-cyano-4-methylphenyl)-5-methoxycarbonylbenzoic acid;3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoate?

The InChIKey is FHDZDCZZDVQITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O2.C21H20N2O3.C20H18N2O3.C18H15NO4.C17H13NO4.C10H9BrO4/c1-17-4-6-23(22(10-17)14-31)19-11-20(13-21(12-19)26(36)34-8-2-3-9-34)25(35)33-16-18-5-7-24(32-15-18)27(28,29)30;1-14-5-6-19(18(9-14)13-22)15-10-16(12-17(11-15)21(25)26-2)20(24)23-7-3-4-8-23;1-13-4-5-18(17(8-13)12-21)14-9-15(11-16(10-14)20(24)25)19(23)22-6-2-3-7-22;1-11-4-5-16(15(6-11)10-19)12-7-13(17(20)22-2)9-14(8-12)18(21)23-3;1-10-3-4-15(14(5-10)9-18)11-6-12(16(19)20)8-13(7-11)17(21)22-2;1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h4-7,10-13,15H,2-3,8-9,16H2,1H3,(H,33,35);5-6,9-12H,3-4,7-8H2,1-2H3;4-5,8-11H,2-3,6-7H2,1H3,(H,24,25);4-9H,1-3H3;3-8H,1-2H3,(H,19,20);3-5H,1-2H3.

What are the key properties of 3-(2-cyano-4-methylphenyl)-5-methoxycarbonylbenzoic acid;3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoate?

3-(2-cyano-4-methylphenyl)-5-methoxycarbonylbenzoic acid;3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoate has a molecular weight of 2052.97 g/mol, XLogP of 20.29, 19 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-cyano-4-methylphenyl)-5-methoxycarbonylbenzoic acid;3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoate is sourced from PubChem (CID 158030924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).