[4-[(4-methylphenyl)carbamoyl]phenyl] 2-chloro-4-nitrobenzoate

C21H15ClN2O5 — CID 19176314

IUPAC[4-[(4-methylphenyl)carbamoyl]phenyl] 2-chloro-4-nitrobenzoate
SMILESCc1ccc(NC(=O)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)cc1
InChIInChI=1S/C21H15ClN2O5/c1-13-2-6-15(7-3-13)23-20(25)14-4-9-17(10-5-14)29-21(26)18-11-8-16(24(27)28)12-19(18)22/h2-12H,1H3,(H,23,25)
InChIKeyFGHJIERHDMFARL-UHFFFAOYSA-N
MW410.81 g/mol
LogP5.03
Rot. Bonds5

About [4-[(4-methylphenyl)carbamoyl]phenyl] 2-chloro-4-nitrobenzoate

[4-[(4-methylphenyl)carbamoyl]phenyl] 2-chloro-4-nitrobenzoate (PubChem CID 19176314) has the molecular formula C21H15ClN2O5 and a molecular weight of 410.81 g/mol. Its IUPAC name is [4-[(4-methylphenyl)carbamoyl]phenyl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[4-[(4-methylphenyl)carbamoyl]phenyl] 2-chloro-4-nitrobenzoate
PubChem CID19176314
Molecular FormulaC21H15ClN2O5
Molecular Weight410.81 g/mol
Exact Mass410.07
IUPAC Name[4-[(4-methylphenyl)carbamoyl]phenyl] 2-chloro-4-nitrobenzoate
SMILESCc1ccc(NC(=O)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)cc1
InChIInChI=1S/C21H15ClN2O5/c1-13-2-6-15(7-3-13)23-20(25)14-4-9-17(10-5-14)29-21(26)18-11-8-16(24(27)28)12-19(18)22/h2-12H,1H3,(H,23,25)
InChIKeyFGHJIERHDMFARL-UHFFFAOYSA-N
XLogP5.03
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.81
LogP ≤ 55.03
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'}

Analyze [4-[(4-methylphenyl)carbamoyl]phenyl] 2-chloro-4-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide
CID 26252770
N-(4-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 773732
(4-methylphenyl) 4-[(4-methylbenzoyl)amino]benzoate
CID 71408981
ethyl 2-chloro-4-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 92671761
(4-cyanophenyl) 2-chloro-4-nitrobenzoate
CID 2394827
N-(4-carbamoylphenyl)-2-chloro-4-nitrobenzamide
CID 819437
2-chloro-4-nitro-N-(4-phenoxyphenyl)benzamide
CID 1291023
[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 2,4-dichlorobenzoate
CID 126232173
4-chloro-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 2119680
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
(4-acetylphenyl) 2-chloro-5-nitrobenzoate
CID 775373
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)carbamoyl]phenyl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [4-[(4-methylphenyl)carbamoyl]phenyl] 2-chloro-4-nitrobenzoate (CID 19176314) is [4-[(4-methylphenyl)carbamoyl]phenyl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [4-[(4-methylphenyl)carbamoyl]phenyl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [4-[(4-methylphenyl)carbamoyl]phenyl] 2-chloro-4-nitrobenzoate is Cc1ccc(NC(=O)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)carbamoyl]phenyl] 2-chloro-4-nitrobenzoate?
The InChIKey is FGHJIERHDMFARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O5/c1-13-2-6-15(7-3-13)23-20(25)14-4-9-17(10-5-14)29-21(26)18-11-8-16(24(27)28)12-19(18)22/h2-12H,1H3,(H,23,25).
What are the key properties of [4-[(4-methylphenyl)carbamoyl]phenyl] 2-chloro-4-nitrobenzoate?
[4-[(4-methylphenyl)carbamoyl]phenyl] 2-chloro-4-nitrobenzoate has a molecular weight of 410.81 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)carbamoyl]phenyl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 19176314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).