4-chloro-N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-3-nitrobenzamide

C21H15Cl2N3O5 — CID 17111361

IUPAC4-chloro-N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-3-nitrobenzamide
SMILESCOc1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1NC(=O)c1ccccc1Cl
InChIInChI=1S/C21H15Cl2N3O5/c1-31-19-11-13(24-20(27)12-6-8-16(23)18(10-12)26(29)30)7-9-17(19)25-21(28)14-4-2-3-5-15(14)22/h2-11H,1H3,(H,24,27)(H,25,28)
InChIKeyOEENCJIOZCTFCR-UHFFFAOYSA-N
MW460.27 g/mol
LogP5.41
Rot. Bonds6

About 4-chloro-N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-3-nitrobenzamide

4-chloro-N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-3-nitrobenzamide (PubChem CID 17111361) has the molecular formula C21H15Cl2N3O5 and a molecular weight of 460.27 g/mol. Its IUPAC name is 4-chloro-N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-3-nitrobenzamide
PubChem CID17111361
Molecular FormulaC21H15Cl2N3O5
Molecular Weight460.27 g/mol
Exact Mass459.04
IUPAC Name4-chloro-N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-3-nitrobenzamide
SMILESCOc1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1NC(=O)c1ccccc1Cl
InChIInChI=1S/C21H15Cl2N3O5/c1-31-19-11-13(24-20(27)12-6-8-16(23)18(10-12)26(29)30)7-9-17(19)25-21(28)14-4-2-3-5-15(14)22/h2-11H,1H3,(H,24,27)(H,25,28)
InChIKeyOEENCJIOZCTFCR-UHFFFAOYSA-N
XLogP5.41
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.27
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17117608
4-chloro-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]-3-nitrobenzamide
CID 3330979
4-chloro-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitrobenzamide
CID 155561273
2-(4-chloro-3-nitrobenzoyl)-N-(2,4-dimethoxyphenyl)benzamide
CID 2558490
N-(5-acetamido-2-methoxyphenyl)-4-chloro-3-nitrobenzamide
CID 26243257
2-chloro-N-[2-methoxy-4-[(4-propan-2-yloxybenzoyl)amino]phenyl]benzamide
CID 1319753
4-chloro-N-[3-[(2-methylbenzoyl)amino]phenyl]-3-nitrobenzamide
CID 1365570
5-chloro-N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-2-methoxybenzamide
CID 17111377
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
N-[4-[(4-butoxybenzoyl)amino]-2-methoxyphenyl]-2-chlorobenzamide
CID 17111386
4-chloro-N-(4-methoxy-2-nitrophenyl)-3-nitrobenzamide
CID 3101370
4-anilino-N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 27537881

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-3-nitrobenzamide (CID 17111361) is 4-chloro-N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-3-nitrobenzamide is COc1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1NC(=O)c1ccccc1Cl.
What is the InChIKey of 4-chloro-N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-3-nitrobenzamide?
The InChIKey is OEENCJIOZCTFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O5/c1-31-19-11-13(24-20(27)12-6-8-16(23)18(10-12)26(29)30)7-9-17(19)25-21(28)14-4-2-3-5-15(14)22/h2-11H,1H3,(H,24,27)(H,25,28).
What are the key properties of 4-chloro-N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-3-nitrobenzamide?
4-chloro-N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-3-nitrobenzamide has a molecular weight of 460.27 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-3-nitrobenzamide is sourced from PubChem (CID 17111361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).