4-chloro-N-(4-methylphenyl)-3-[(4-nitrobenzoyl)amino]benzamide

C21H16ClN3O4 — CID 2230469

IUPAC4-chloro-N-(4-methylphenyl)-3-[(4-nitrobenzoyl)amino]benzamide
SMILESCc1ccc(NC(=O)c2ccc(Cl)c(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C21H16ClN3O4/c1-13-2-7-16(8-3-13)23-21(27)15-6-11-18(22)19(12-15)24-20(26)14-4-9-17(10-5-14)25(28)29/h2-12H,1H3,(H,23,27)(H,24,26)
InChIKeyFBKSAOVRFLIOTH-UHFFFAOYSA-N
MW409.83 g/mol
LogP5.06
Rot. Bonds5

About 4-chloro-N-(4-methylphenyl)-3-[(4-nitrobenzoyl)amino]benzamide

4-chloro-N-(4-methylphenyl)-3-[(4-nitrobenzoyl)amino]benzamide (PubChem CID 2230469) has the molecular formula C21H16ClN3O4 and a molecular weight of 409.83 g/mol. Its IUPAC name is 4-chloro-N-(4-methylphenyl)-3-[(4-nitrobenzoyl)amino]benzamide.

Molecular Properties

Compound Name4-chloro-N-(4-methylphenyl)-3-[(4-nitrobenzoyl)amino]benzamide
PubChem CID2230469
Molecular FormulaC21H16ClN3O4
Molecular Weight409.83 g/mol
Exact Mass409.08
IUPAC Name4-chloro-N-(4-methylphenyl)-3-[(4-nitrobenzoyl)amino]benzamide
SMILESCc1ccc(NC(=O)c2ccc(Cl)c(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C21H16ClN3O4/c1-13-2-7-16(8-3-13)23-21(27)15-6-11-18(22)19(12-15)24-20(26)14-4-9-17(10-5-14)25(28)29/h2-12H,1H3,(H,23,27)(H,24,26)
InChIKeyFBKSAOVRFLIOTH-UHFFFAOYSA-N
XLogP5.06
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.83
LogP ≤ 55.06
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-methylphenyl)-3-[(4-nitrobenzoyl)amino]benzamide?
The IUPAC name of 4-chloro-N-(4-methylphenyl)-3-[(4-nitrobenzoyl)amino]benzamide (CID 2230469) is 4-chloro-N-(4-methylphenyl)-3-[(4-nitrobenzoyl)amino]benzamide.
What is the SMILES notation for 4-chloro-N-(4-methylphenyl)-3-[(4-nitrobenzoyl)amino]benzamide?
The canonical SMILES for 4-chloro-N-(4-methylphenyl)-3-[(4-nitrobenzoyl)amino]benzamide is Cc1ccc(NC(=O)c2ccc(Cl)c(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1.
What is the InChIKey of 4-chloro-N-(4-methylphenyl)-3-[(4-nitrobenzoyl)amino]benzamide?
The InChIKey is FBKSAOVRFLIOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O4/c1-13-2-7-16(8-3-13)23-21(27)15-6-11-18(22)19(12-15)24-20(26)14-4-9-17(10-5-14)25(28)29/h2-12H,1H3,(H,23,27)(H,24,26).
What are the key properties of 4-chloro-N-(4-methylphenyl)-3-[(4-nitrobenzoyl)amino]benzamide?
4-chloro-N-(4-methylphenyl)-3-[(4-nitrobenzoyl)amino]benzamide has a molecular weight of 409.83 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-methylphenyl)-3-[(4-nitrobenzoyl)amino]benzamide is sourced from PubChem (CID 2230469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).