3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid

C16H12Cl2N2O5 — CID 3985638

IUPAC3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Cl)cc1
InChIInChI=1S/C16H12Cl2N2O5/c17-11-4-1-9(2-5-11)13(8-15(21)22)19-16(23)10-3-6-12(18)14(7-10)20(24)25/h1-7,13H,8H2,(H,19,23)(H,21,22)
InChIKeyWICWWQJORHNLFZ-UHFFFAOYSA-N
MW383.19 g/mol
LogP3.85
Rot. Bonds6

About 3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid

3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid (PubChem CID 3985638) has the molecular formula C16H12Cl2N2O5 and a molecular weight of 383.19 g/mol. Its IUPAC name is 3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid
PubChem CID3985638
Molecular FormulaC16H12Cl2N2O5
Molecular Weight383.19 g/mol
Exact Mass382.01
IUPAC Name3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Cl)cc1
InChIInChI=1S/C16H12Cl2N2O5/c17-11-4-1-9(2-5-11)13(8-15(21)22)19-16(23)10-3-6-12(18)14(7-10)20(24)25/h1-7,13H,8H2,(H,19,23)(H,21,22)
InChIKeyWICWWQJORHNLFZ-UHFFFAOYSA-N
XLogP3.85
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-chlorophenyl)propanoate
CID 7310436
3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 5006095
(3R)-3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7300620
3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 3919338
4-chloro-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-nitrobenzamide
CID 99995187
4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-nitrobenzamide
CID 132652762
3-[(2-aminoacetyl)amino]-3-(4-chloro-3-nitrophenyl)propanoic acid
CID 70067988
3-(4-chlorophenyl)-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid
CID 4259118
4-chloro-3-nitro-N-[(1R)-1-phenylethyl]benzamide
CID 721213
4-chloro-3-nitrobenzohydrazide
CID 3704353
4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397300
4-chloro-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-nitrobenzamide
CID 7670836

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid?
The IUPAC name of 3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid (CID 3985638) is 3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid.
What is the SMILES notation for 3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid?
The canonical SMILES for 3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid is O=C(O)CC(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid?
The InChIKey is WICWWQJORHNLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O5/c17-11-4-1-9(2-5-11)13(8-15(21)22)19-16(23)10-3-6-12(18)14(7-10)20(24)25/h1-7,13H,8H2,(H,19,23)(H,21,22).
What are the key properties of 3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid?
3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid has a molecular weight of 383.19 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid is sourced from PubChem (CID 3985638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).