1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylic acid;4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;ethyl 1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate

About 1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylic acid;4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;ethyl 1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate

1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylic acid;4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;ethyl 1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate (PubChem CID 158973472) has the molecular formula C70H63Cl5N4O9 and a molecular weight of 1281.56 g/mol. Its IUPAC name is 1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylic acid;4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;ethyl 1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name	1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylic acid;4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;ethyl 1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
PubChem CID	158973472
Molecular Formula	C70H63Cl5N4O9
Molecular Weight	1281.56 g/mol
Exact Mass	1278.30
IUPAC Name	1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylic acid;4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;ethyl 1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
SMILES	C/C(=C\c1ccc(Cl)cc1)[N+](=O)[O-].CCOC(=O)c1[nH]cc(C)c1-c1ccc(Cl)cc1.CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C)cn1Cc1ccccc1.Cc1cn(Cc2ccccc2)c(C(=O)O)c1-c1ccc(Cl)cc1.O=Cc1ccc(Cl)cc1
InChI	InChI=1S/C21H20ClNO2.C19H16ClNO2.C14H14ClNO2.C9H8ClNO2.C7H5ClO/c1-3-25-21(24)20-19(17-9-11-18(22)12-10-17)15(2)13-23(20)14-16-7-5-4-6-8-16;1-13-11-21(12-14-5-3-2-4-6-14)18(19(22)23)17(13)15-7-9-16(20)10-8-15;1-3-18-14(17)13-12(9(2)8-16-13)10-4-6-11(15)7-5-10;1-7(11(12)13)6-8-2-4-9(10)5-3-8;8-7-3-1-6(5-9)2-4-7/h4-13H,3,14H2,1-2H3;2-11H,12H2,1H3,(H,22,23);4-8,16H,3H2,1-2H3;2-6H,1H3;1-5H/b;;;7-6+;
InChIKey	JOCHNMQBOWPCIS-WWVHRRCWSA-N
XLogP	19.16
TPSA	175.76 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	15
Heavy Atoms	88
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1281.56
LogP ≤ 5	19.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylic acid;4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;ethyl 1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate (CID 158973472) is 1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylic acid;4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;ethyl 1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate.

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

The canonical SMILES for 1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylic acid;4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;ethyl 1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate is C/C(=C\c1ccc(Cl)cc1)[N+](=O)[O-].CCOC(=O)c1[nH]cc(C)c1-c1ccc(Cl)cc1.CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C)cn1Cc1ccccc1.Cc1cn(Cc2ccccc2)c(C(=O)O)c1-c1ccc(Cl)cc1.O=Cc1ccc(Cl)cc1.

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

The InChIKey is JOCHNMQBOWPCIS-WWVHRRCWSA-N. The full InChI is InChI=1S/C21H20ClNO2.C19H16ClNO2.C14H14ClNO2.C9H8ClNO2.C7H5ClO/c1-3-25-21(24)20-19(17-9-11-18(22)12-10-17)15(2)13-23(20)14-16-7-5-4-6-8-16;1-13-11-21(12-14-5-3-2-4-6-14)18(19(22)23)17(13)15-7-9-16(20)10-8-15;1-3-18-14(17)13-12(9(2)8-16-13)10-4-6-11(15)7-5-10;1-7(11(12)13)6-8-2-4-9(10)5-3-8;8-7-3-1-6(5-9)2-4-7/h4-13H,3,14H2,1-2H3;2-11H,12H2,1H3,(H,22,23);4-8,16H,3H2,1-2H3;2-6H,1H3;1-5H/b;;;7-6+;.

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

Where does this data come from?

All data for 1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylic acid;4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;ethyl 1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 158973472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).