(3-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate

C21H14ClFN2O5 — CID 43012370

IUPAC(3-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
SMILESO=C(Nc1ccccc1C(=O)OCc1cccc(F)c1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H14ClFN2O5/c22-18-11-15(25(28)29)8-9-16(18)20(26)24-19-7-2-1-6-17(19)21(27)30-12-13-4-3-5-14(23)10-13/h1-11H,12H2,(H,24,26)
InChIKeyRFJNONRPIUBEGO-UHFFFAOYSA-N
MW428.80 g/mol
LogP5.00
Rot. Bonds6

About (3-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate

(3-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate (PubChem CID 43012370) has the molecular formula C21H14ClFN2O5 and a molecular weight of 428.80 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
PubChem CID43012370
Molecular FormulaC21H14ClFN2O5
Molecular Weight428.80 g/mol
Exact Mass428.06
IUPAC Name(3-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
SMILESO=C(Nc1ccccc1C(=O)OCc1cccc(F)c1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H14ClFN2O5/c22-18-11-15(25(28)29)8-9-16(18)20(26)24-19-7-2-1-6-17(19)21(27)30-12-13-4-3-5-14(23)10-13/h1-11H,12H2,(H,24,26)
InChIKeyRFJNONRPIUBEGO-UHFFFAOYSA-N
XLogP5.00
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.80
LogP ≤ 55.00
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'}

Analyze (3-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate 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

(4-methylphenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 18291785
phenacyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 46794880
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 42973277
(3-fluorophenyl)methyl 2-amino-5-nitrobenzoate
CID 17487524
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 31056624
2-chloro-N-[2-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-4-nitrobenzamide
CID 26549686
[2-(cyclopropylamino)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 46794872
(3-nitrophenyl)methyl 2-acetamidobenzoate
CID 891381
N-(2-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 8749599
(3-methylphenyl)methyl 2-chloro-4-nitrobenzoate
CID 7722284
[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 31393905
2-chloro-N-(2,4-difluorophenyl)-4-nitrobenzamide
CID 773721

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
The IUPAC name of (3-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate (CID 43012370) is (3-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for (3-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
The canonical SMILES for (3-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate is O=C(Nc1ccccc1C(=O)OCc1cccc(F)c1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of (3-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
The InChIKey is RFJNONRPIUBEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN2O5/c22-18-11-15(25(28)29)8-9-16(18)20(26)24-19-7-2-1-6-17(19)21(27)30-12-13-4-3-5-14(23)10-13/h1-11H,12H2,(H,24,26).
What are the key properties of (3-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
(3-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate has a molecular weight of 428.80 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 43012370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).