ethyl 3-[benzoyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate

C23H19ClN2O5 — CID 54290444

IUPACethyl 3-[benzoyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])c(N(Cc2ccccc2Cl)C(=O)c2ccccc2)c1
InChIInChI=1S/C23H19ClN2O5/c1-2-31-23(28)17-12-13-20(26(29)30)21(14-17)25(15-18-10-6-7-11-19(18)24)22(27)16-8-4-3-5-9-16/h3-14H,2,15H2,1H3
InChIKeyRXDBDLCYAOVFAW-UHFFFAOYSA-N
MW438.87 g/mol
LogP5.27
Rot. Bonds7

About ethyl 3-[benzoyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate

ethyl 3-[benzoyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate (PubChem CID 54290444) has the molecular formula C23H19ClN2O5 and a molecular weight of 438.87 g/mol. Its IUPAC name is ethyl 3-[benzoyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[benzoyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate
PubChem CID54290444
Molecular FormulaC23H19ClN2O5
Molecular Weight438.87 g/mol
Exact Mass438.10
IUPAC Nameethyl 3-[benzoyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])c(N(Cc2ccccc2Cl)C(=O)c2ccccc2)c1
InChIInChI=1S/C23H19ClN2O5/c1-2-31-23(28)17-12-13-20(26(29)30)21(14-17)25(15-18-10-6-7-11-19(18)24)22(27)16-8-4-3-5-9-16/h3-14H,2,15H2,1H3
InChIKeyRXDBDLCYAOVFAW-UHFFFAOYSA-N
XLogP5.27
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.87
LogP ≤ 55.27
H-Bond Donors ≤ 50
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 ethyl 3-[benzoyl-[(2-chlorophenyl)methyl]amino]-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

ethyl 3-[acetyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate
CID 54382732
ethyl 3-[acetyl-[(2,4-dichlorophenyl)methyl]amino]-4-nitrobenzoate
CID 54165743
ethyl 3-[acetyl-[(3,4-dichlorophenyl)methyl]amino]-4-nitrobenzoate
CID 54249573
ethyl 4-[(2,4-dichlorophenyl)methyl-(2-nitrobenzoyl)amino]benzoate
CID 23097023
(2-chlorophenyl)methyl 4-methyl-3-nitrobenzoate
CID 2628635
ethyl 4-[(2,4-dichlorophenyl)methyl-(4-nitrobenzoyl)amino]benzoate
CID 23097020
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
N-[(2-chlorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide
CID 27773993
ethyl 3-nitro-4-[(4-phenylphenyl)methyl-propanoylamino]benzoate
CID 57242892
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
ethyl 3-[ethyl(phenyl)carbamoyl]-5-nitrobenzoate
CID 18190788
(2-nitrophenyl)methyl 3,4-dichlorobenzoate
CID 7864693

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzoyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate?
The IUPAC name of ethyl 3-[benzoyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate (CID 54290444) is ethyl 3-[benzoyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate.
What is the SMILES notation for ethyl 3-[benzoyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate?
The canonical SMILES for ethyl 3-[benzoyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate is CCOC(=O)c1ccc([N+](=O)[O-])c(N(Cc2ccccc2Cl)C(=O)c2ccccc2)c1.
What is the InChIKey of ethyl 3-[benzoyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate?
The InChIKey is RXDBDLCYAOVFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O5/c1-2-31-23(28)17-12-13-20(26(29)30)21(14-17)25(15-18-10-6-7-11-19(18)24)22(27)16-8-4-3-5-9-16/h3-14H,2,15H2,1H3.
What are the key properties of ethyl 3-[benzoyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate?
ethyl 3-[benzoyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate has a molecular weight of 438.87 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzoyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate is sourced from PubChem (CID 54290444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).