1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate

C93H75Cl6F12N5O11 — CID 159502616

About 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate

1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate (PubChem CID 159502616) has the molecular formula C93H75Cl6F12N5O11 and a molecular weight of 1879.34 g/mol. Its IUPAC name is 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
• PubChem CID: 159502616
• Molecular Formula: C93H75Cl6F12N5O11
• Molecular Weight: 1879.34 g/mol
• Exact Mass: 1875.34
• IUPAC Name: 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
• SMILES: C/C(=C\c1ccc(Cl)cc1F)[N+](=O)[O-].CCOC(=O)c1[nH]cc(C)c1-c1ccc(Cl)cc1F.CCOC(=O)c1c(-c2ccc(Cl)cc2F)c(C)c(C(F)(F)F)n1Cc1ccccc1.CCOC(=O)c1c(-c2ccc(Cl)cc2F)c(C)cn1Cc1ccccc1.Cc1c(-c2ccc(Cl)cc2F)c(C(=O)O)n(Cc2ccccc2)c1C(F)(F)F.O=Cc1ccc(Cl)cc1F
• InChI: InChI=1S/C22H18ClF4NO2.C21H19ClFNO2.C20H14ClF4NO2.C14H13ClFNO2.C9H7ClFNO2.C7H4ClFO/c1-3-30-21(29)19-18(16-10-9-15(23)11-17(16)24)13(2)20(22(25,26)27)28(19)12-14-7-5-4-6-8-14;1-3-26-21(25)20-19(17-10-9-16(22)11-18(17)23)14(2)12-24(20)13-15-7-5-4-6-8-15;1-11-16(14-8-7-13(21)9-15(14)22)17(19(27)28)26(18(11)20(23,24)25)10-12-5-3-2-4-6-12;1-3-19-14(18)13-12(8(2)7-17-13)10-5-4-9(15)6-11(10)16;1-6(12(13)14)4-7-2-3-8(10)5-9(7)11;8-6-2-1-5(4-10)7(9)3-6/h4-11H,3,12H2,1-2H3;4-12H,3,13H2,1-2H3;2-9H,10H2,1H3,(H,27,28);4-7,17H,3H2,1-2H3;2-5H,1H3;1-4H/b;;;;6-4+
• InChIKey: LZOUJCZZXGNSJO-FYHUQUPOSA-N
• XLogP: 27.37
• TPSA: 206.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1879.34
LogP ≤ 5	27.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate?

The IUPAC name of 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate (CID 159502616) is 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate is C/C(=C\c1ccc(Cl)cc1F)[N+](=O)[O-].CCOC(=O)c1[nH]cc(C)c1-c1ccc(Cl)cc1F.CCOC(=O)c1c(-c2ccc(Cl)cc2F)c(C)c(C(F)(F)F)n1Cc1ccccc1.CCOC(=O)c1c(-c2ccc(Cl)cc2F)c(C)cn1Cc1ccccc1.Cc1c(-c2ccc(Cl)cc2F)c(C(=O)O)n(Cc2ccccc2)c1C(F)(F)F.O=Cc1ccc(Cl)cc1F.

What is the InChIKey of 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate?

The InChIKey is LZOUJCZZXGNSJO-FYHUQUPOSA-N. The full InChI is InChI=1S/C22H18ClF4NO2.C21H19ClFNO2.C20H14ClF4NO2.C14H13ClFNO2.C9H7ClFNO2.C7H4ClFO/c1-3-30-21(29)19-18(16-10-9-15(23)11-17(16)24)13(2)20(22(25,26)27)28(19)12-14-7-5-4-6-8-14;1-3-26-21(25)20-19(17-10-9-16(22)11-18(17)23)14(2)12-24(20)13-15-7-5-4-6-8-15;1-11-16(14-8-7-13(21)9-15(14)22)17(19(27)28)26(18(11)20(23,24)25)10-12-5-3-2-4-6-12;1-3-19-14(18)13-12(8(2)7-17-13)10-5-4-9(15)6-11(10)16;1-6(12(13)14)4-7-2-3-8(10)5-9(7)11;8-6-2-1-5(4-10)7(9)3-6/h4-11H,3,12H2,1-2H3;4-12H,3,13H2,1-2H3;2-9H,10H2,1H3,(H,27,28);4-7,17H,3H2,1-2H3;2-5H,1H3;1-4H/b;;;;6-4+;.

What are the key properties of 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate?

1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 1879.34 g/mol, XLogP of 27.37, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 159502616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).