4-[2-[(4-chlorophenyl)carbamoyl]-4,6-dinitroanilino]butanoic acid

C17H15ClN4O7 — CID 3718967

IUPAC4-[2-[(4-chlorophenyl)carbamoyl]-4,6-dinitroanilino]butanoic acid
SMILESO=C(O)CCCNc1c(C(=O)Nc2ccc(Cl)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN4O7/c18-10-3-5-11(6-4-10)20-17(25)13-8-12(21(26)27)9-14(22(28)29)16(13)19-7-1-2-15(23)24/h3-6,8-9,19H,1-2,7H2,(H,20,25)(H,23,24)
InChIKeyGJRPJZVQDGIPDW-UHFFFAOYSA-N
MW422.78 g/mol
LogP3.69
Rot. Bonds9

About 4-[2-[(4-chlorophenyl)carbamoyl]-4,6-dinitroanilino]butanoic acid

4-[2-[(4-chlorophenyl)carbamoyl]-4,6-dinitroanilino]butanoic acid (PubChem CID 3718967) has the molecular formula C17H15ClN4O7 and a molecular weight of 422.78 g/mol. Its IUPAC name is 4-[2-[(4-chlorophenyl)carbamoyl]-4,6-dinitroanilino]butanoic acid.

Molecular Properties

Compound Name4-[2-[(4-chlorophenyl)carbamoyl]-4,6-dinitroanilino]butanoic acid
PubChem CID3718967
Molecular FormulaC17H15ClN4O7
Molecular Weight422.78 g/mol
Exact Mass422.06
IUPAC Name4-[2-[(4-chlorophenyl)carbamoyl]-4,6-dinitroanilino]butanoic acid
SMILESO=C(O)CCCNc1c(C(=O)Nc2ccc(Cl)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN4O7/c18-10-3-5-11(6-4-10)20-17(25)13-8-12(21(26)27)9-14(22(28)29)16(13)19-7-1-2-15(23)24/h3-6,8-9,19H,1-2,7H2,(H,20,25)(H,23,24)
InChIKeyGJRPJZVQDGIPDW-UHFFFAOYSA-N
XLogP3.69
TPSA164.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.78
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-[(4-chlorophenyl)carbamoyl]-4,6-dinitroanilino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-carboxypentylamino)-3,5-dinitrobenzoic acid
CID 3111363
N-(4-chlorophenyl)-3,5-dinitro-2-(4-sulfamoylanilino)benzamide
CID 3918311
2-(3-hydroxypropylamino)-3,5-dinitrobenzoic acid
CID 2834890
N-(4-chlorophenyl)-2-fluoro-5-nitrobenzamide
CID 43377429
2-amino-3-chloro-N-(4-chlorophenyl)-5-nitrobenzamide
CID 107199933
2-chloro-N-(4-chloro-3-nitrophenyl)-3,5-dinitrobenzamide
CID 4626962
2-chloro-N-(3-chloro-4-methylphenyl)-3,5-dinitrobenzamide
CID 4633443
N-[4-(4-chloroanilino)-4-oxobutyl]-4-(4-nitroanilino)butanamide
CID 55990574
4-(2-fluoro-5-nitroanilino)butanoic acid
CID 18073180
5-(4-nitroanilino)pentanoic acid
CID 28972234
N-(4-chlorophenyl)-2-methoxy-5-nitrobenzamide
CID 9043665
N-(4-butan-2-ylphenyl)-2-chloro-3,5-dinitrobenzamide
CID 4628423

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-chlorophenyl)carbamoyl]-4,6-dinitroanilino]butanoic acid?
The IUPAC name of 4-[2-[(4-chlorophenyl)carbamoyl]-4,6-dinitroanilino]butanoic acid (CID 3718967) is 4-[2-[(4-chlorophenyl)carbamoyl]-4,6-dinitroanilino]butanoic acid.
What is the SMILES notation for 4-[2-[(4-chlorophenyl)carbamoyl]-4,6-dinitroanilino]butanoic acid?
The canonical SMILES for 4-[2-[(4-chlorophenyl)carbamoyl]-4,6-dinitroanilino]butanoic acid is O=C(O)CCCNc1c(C(=O)Nc2ccc(Cl)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-[(4-chlorophenyl)carbamoyl]-4,6-dinitroanilino]butanoic acid?
The InChIKey is GJRPJZVQDGIPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O7/c18-10-3-5-11(6-4-10)20-17(25)13-8-12(21(26)27)9-14(22(28)29)16(13)19-7-1-2-15(23)24/h3-6,8-9,19H,1-2,7H2,(H,20,25)(H,23,24).
What are the key properties of 4-[2-[(4-chlorophenyl)carbamoyl]-4,6-dinitroanilino]butanoic acid?
4-[2-[(4-chlorophenyl)carbamoyl]-4,6-dinitroanilino]butanoic acid has a molecular weight of 422.78 g/mol, XLogP of 3.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-chlorophenyl)carbamoyl]-4,6-dinitroanilino]butanoic acid is sourced from PubChem (CID 3718967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).