(4-methylbenzoyl) 2-[(4-methylbenzoyl)amino]-5-nitrobenzoate

C23H18N2O6 — CID 10002085

IUPAC(4-methylbenzoyl) 2-[(4-methylbenzoyl)amino]-5-nitrobenzoate
SMILESCc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H18N2O6/c1-14-3-7-16(8-4-14)21(26)24-20-12-11-18(25(29)30)13-19(20)23(28)31-22(27)17-9-5-15(2)6-10-17/h3-13H,1-2H3,(H,24,26)
InChIKeyQWDSBUBKMKAJDR-UHFFFAOYSA-N
MW418.41 g/mol
LogP4.46
Rot. Bonds5

About (4-methylbenzoyl) 2-[(4-methylbenzoyl)amino]-5-nitrobenzoate

(4-methylbenzoyl) 2-[(4-methylbenzoyl)amino]-5-nitrobenzoate (PubChem CID 10002085) has the molecular formula C23H18N2O6 and a molecular weight of 418.41 g/mol. Its IUPAC name is (4-methylbenzoyl) 2-[(4-methylbenzoyl)amino]-5-nitrobenzoate.

Molecular Properties

Compound Name(4-methylbenzoyl) 2-[(4-methylbenzoyl)amino]-5-nitrobenzoate
PubChem CID10002085
Molecular FormulaC23H18N2O6
Molecular Weight418.41 g/mol
Exact Mass418.12
IUPAC Name(4-methylbenzoyl) 2-[(4-methylbenzoyl)amino]-5-nitrobenzoate
SMILESCc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H18N2O6/c1-14-3-7-16(8-4-14)21(26)24-20-12-11-18(25(29)30)13-19(20)23(28)31-22(27)17-9-5-15(2)6-10-17/h3-13H,1-2H3,(H,24,26)
InChIKeyQWDSBUBKMKAJDR-UHFFFAOYSA-N
XLogP4.46
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-4-nitrophenyl)-4-methylbenzamide
CID 3538621
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
benzoyl 2,5-dinitrobenzoate
CID 134916365
ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate
CID 135043789
2-hydrazinyl-N-(4-methylphenyl)-5-nitrobenzamide
CID 62241799
N-(4-methyl-2-phenylmethoxyphenyl)-4-nitrobenzamide
CID 22010922
5-hydroxy-2-[(4-nitrobenzoyl)amino]benzoic acid
CID 4982404
N-(5-hydroxy-2-methylphenyl)-4-nitrobenzamide
CID 141373878
4-ethyl-N-(2-methyl-5-nitrophenyl)benzamide
CID 17102238
[4-[(4-methylphenyl)carbamoyl]phenyl] 2-chloro-4-nitrobenzoate
CID 19176314
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 7696502
N'-(4-methylbenzoyl)-3-nitrobenzohydrazide
CID 4506110

Frequently Asked Questions

What is the IUPAC name of (4-methylbenzoyl) 2-[(4-methylbenzoyl)amino]-5-nitrobenzoate?
The IUPAC name of (4-methylbenzoyl) 2-[(4-methylbenzoyl)amino]-5-nitrobenzoate (CID 10002085) is (4-methylbenzoyl) 2-[(4-methylbenzoyl)amino]-5-nitrobenzoate.
What is the SMILES notation for (4-methylbenzoyl) 2-[(4-methylbenzoyl)amino]-5-nitrobenzoate?
The canonical SMILES for (4-methylbenzoyl) 2-[(4-methylbenzoyl)amino]-5-nitrobenzoate is Cc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (4-methylbenzoyl) 2-[(4-methylbenzoyl)amino]-5-nitrobenzoate?
The InChIKey is QWDSBUBKMKAJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O6/c1-14-3-7-16(8-4-14)21(26)24-20-12-11-18(25(29)30)13-19(20)23(28)31-22(27)17-9-5-15(2)6-10-17/h3-13H,1-2H3,(H,24,26).
What are the key properties of (4-methylbenzoyl) 2-[(4-methylbenzoyl)amino]-5-nitrobenzoate?
(4-methylbenzoyl) 2-[(4-methylbenzoyl)amino]-5-nitrobenzoate has a molecular weight of 418.41 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylbenzoyl) 2-[(4-methylbenzoyl)amino]-5-nitrobenzoate is sourced from PubChem (CID 10002085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).