[4-(phenylcarbamoyl)phenyl] 4-methyl-3-nitrobenzoate

C21H16N2O5 — CID 19181385

IUPAC[4-(phenylcarbamoyl)phenyl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(=O)Nc3ccccc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H16N2O5/c1-14-7-8-16(13-19(14)23(26)27)21(25)28-18-11-9-15(10-12-18)20(24)22-17-5-3-2-4-6-17/h2-13H,1H3,(H,22,24)
InChIKeyFVJISLJDYKZAKG-UHFFFAOYSA-N
MW376.37 g/mol
LogP4.37
Rot. Bonds5

About [4-(phenylcarbamoyl)phenyl] 4-methyl-3-nitrobenzoate

[4-(phenylcarbamoyl)phenyl] 4-methyl-3-nitrobenzoate (PubChem CID 19181385) has the molecular formula C21H16N2O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is [4-(phenylcarbamoyl)phenyl] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[4-(phenylcarbamoyl)phenyl] 4-methyl-3-nitrobenzoate
PubChem CID19181385
Molecular FormulaC21H16N2O5
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Name[4-(phenylcarbamoyl)phenyl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(=O)Nc3ccccc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H16N2O5/c1-14-7-8-16(13-19(14)23(26)27)21(25)28-18-11-9-15(10-12-18)20(24)22-17-5-3-2-4-6-17/h2-13H,1H3,(H,22,24)
InChIKeyFVJISLJDYKZAKG-UHFFFAOYSA-N
XLogP4.37
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 54.37
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-4-methyl-3-nitrobenzamide
CID 26774419
2-[4-[(4-methyl-3-nitrobenzoyl)amino]phenoxy]acetic acid
CID 17172350
4-acetamido-N-(4-methyl-3-nitrophenyl)benzamide
CID 78783914
N-(3-ethylphenyl)-4-methyl-3-nitrobenzamide
CID 844839
3-benzamido-4-methyl-N-(4-methyl-3-nitrophenyl)benzamide
CID 55633368
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
N-(4-methyl-3-nitrophenyl)-4-(phenylsulfamoyl)benzamide
CID 26576093
N-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436
N-(3-iodophenyl)-4-methyl-3-nitrobenzamide
CID 18076816
4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid
CID 3019589
4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3443089
butyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate
CID 3284136

Frequently Asked Questions

What is the IUPAC name of [4-(phenylcarbamoyl)phenyl] 4-methyl-3-nitrobenzoate?
The IUPAC name of [4-(phenylcarbamoyl)phenyl] 4-methyl-3-nitrobenzoate (CID 19181385) is [4-(phenylcarbamoyl)phenyl] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [4-(phenylcarbamoyl)phenyl] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [4-(phenylcarbamoyl)phenyl] 4-methyl-3-nitrobenzoate is Cc1ccc(C(=O)Oc2ccc(C(=O)Nc3ccccc3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(phenylcarbamoyl)phenyl] 4-methyl-3-nitrobenzoate?
The InChIKey is FVJISLJDYKZAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5/c1-14-7-8-16(13-19(14)23(26)27)21(25)28-18-11-9-15(10-12-18)20(24)22-17-5-3-2-4-6-17/h2-13H,1H3,(H,22,24).
What are the key properties of [4-(phenylcarbamoyl)phenyl] 4-methyl-3-nitrobenzoate?
[4-(phenylcarbamoyl)phenyl] 4-methyl-3-nitrobenzoate has a molecular weight of 376.37 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(phenylcarbamoyl)phenyl] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 19181385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).