methyl 3-[(2-benzoyl-4-chlorophenyl)carbamoyl]-5-nitrobenzoate

C22H15ClN2O6 — CID 1279650

IUPACmethyl 3-[(2-benzoyl-4-chlorophenyl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H15ClN2O6/c1-31-22(28)15-9-14(10-17(11-15)25(29)30)21(27)24-19-8-7-16(23)12-18(19)20(26)13-5-3-2-4-6-13/h2-12H,1H3,(H,24,27)
InChIKeyVXLDKOROXHISGY-UHFFFAOYSA-N
MW438.82 g/mol
LogP4.52
Rot. Bonds6

About methyl 3-[(2-benzoyl-4-chlorophenyl)carbamoyl]-5-nitrobenzoate

methyl 3-[(2-benzoyl-4-chlorophenyl)carbamoyl]-5-nitrobenzoate (PubChem CID 1279650) has the molecular formula C22H15ClN2O6 and a molecular weight of 438.82 g/mol. Its IUPAC name is methyl 3-[(2-benzoyl-4-chlorophenyl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-benzoyl-4-chlorophenyl)carbamoyl]-5-nitrobenzoate
PubChem CID1279650
Molecular FormulaC22H15ClN2O6
Molecular Weight438.82 g/mol
Exact Mass438.06
IUPAC Namemethyl 3-[(2-benzoyl-4-chlorophenyl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H15ClN2O6/c1-31-22(28)15-9-14(10-17(11-15)25(29)30)21(27)24-19-8-7-16(23)12-18(19)20(26)13-5-3-2-4-6-13/h2-12H,1H3,(H,24,27)
InChIKeyVXLDKOROXHISGY-UHFFFAOYSA-N
XLogP4.52
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.82
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 3-[(5-chloro-2-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 740228
methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690578
N-(2-benzoyl-4-chlorophenyl)-2-chloro-5-nitrobenzamide
CID 1354566
methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 1279641
methyl 3-nitro-5-[(2-phenylphenyl)carbamoyl]benzoate
CID 26727539
methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
N-(2-benzoyl-4-chlorophenyl)-3,5-dichloro-4-methoxybenzamide
CID 4512455
methyl 4-chloro-2-[(3-nitrobenzoyl)amino]benzoate
CID 17409028
[5-chloro-2-(4-nitroanilino)phenyl]-phenylmethanone
CID 3826701
methyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 869200
N-(2-benzoyl-4-chlorophenyl)-3-chloro-4-methoxybenzamide
CID 2296038
methyl 3-[(2-hydroxy-4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 9495576

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-benzoyl-4-chlorophenyl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[(2-benzoyl-4-chlorophenyl)carbamoyl]-5-nitrobenzoate (CID 1279650) is methyl 3-[(2-benzoyl-4-chlorophenyl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[(2-benzoyl-4-chlorophenyl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[(2-benzoyl-4-chlorophenyl)carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(2-benzoyl-4-chlorophenyl)carbamoyl]-5-nitrobenzoate?
The InChIKey is VXLDKOROXHISGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O6/c1-31-22(28)15-9-14(10-17(11-15)25(29)30)21(27)24-19-8-7-16(23)12-18(19)20(26)13-5-3-2-4-6-13/h2-12H,1H3,(H,24,27).
What are the key properties of methyl 3-[(2-benzoyl-4-chlorophenyl)carbamoyl]-5-nitrobenzoate?
methyl 3-[(2-benzoyl-4-chlorophenyl)carbamoyl]-5-nitrobenzoate has a molecular weight of 438.82 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-benzoyl-4-chlorophenyl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 1279650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).