ethyl 4-[(3-nitro-4-phenylmethoxybenzoyl)amino]benzoate

C23H20N2O6 — CID 66788761

IUPACethyl 4-[(3-nitro-4-phenylmethoxybenzoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H20N2O6/c1-2-30-23(27)17-8-11-19(12-9-17)24-22(26)18-10-13-21(20(14-18)25(28)29)31-15-16-6-4-3-5-7-16/h3-14H,2,15H2,1H3,(H,24,26)
InChIKeyJLKSVOZIJKMZIM-UHFFFAOYSA-N
MW420.42 g/mol
LogP4.60
Rot. Bonds8

About ethyl 4-[(3-nitro-4-phenylmethoxybenzoyl)amino]benzoate

ethyl 4-[(3-nitro-4-phenylmethoxybenzoyl)amino]benzoate (PubChem CID 66788761) has the molecular formula C23H20N2O6 and a molecular weight of 420.42 g/mol. Its IUPAC name is ethyl 4-[(3-nitro-4-phenylmethoxybenzoyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-nitro-4-phenylmethoxybenzoyl)amino]benzoate
PubChem CID66788761
Molecular FormulaC23H20N2O6
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC Nameethyl 4-[(3-nitro-4-phenylmethoxybenzoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H20N2O6/c1-2-30-23(27)17-8-11-19(12-9-17)24-22(26)18-10-13-21(20(14-18)25(28)29)31-15-16-6-4-3-5-7-16/h3-14H,2,15H2,1H3,(H,24,26)
InChIKeyJLKSVOZIJKMZIM-UHFFFAOYSA-N
XLogP4.60
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 54.60
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'}

Analyze ethyl 4-[(3-nitro-4-phenylmethoxybenzoyl)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

ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate
CID 8885571
4-methoxy-3-nitro-N-(6-phenylmethoxy-3-pyridinyl)benzamide
CID 55879438
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
3-ethoxy-N-(4-methylphenyl)-4-phenylmethoxybenzamide
CID 126086097
ethyl 4-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoate
CID 2278653
2-nitro-4-[(4-phenylmethoxyphenyl)carbamoyl]benzoic acid
CID 139779417
4-[(5-methyl-2-nitrophenoxy)methyl]-N-phenylbenzamide
CID 42018969
N'-benzoyl-4-ethoxy-3-nitrobenzohydrazide
CID 9391903
ethyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 717216
ethyl 4-[[3-(methoxymethyl)benzoyl]amino]benzoate
CID 51200273
methyl 4-[2-(4-benzamidophenyl)-2-oxoethoxy]-3-nitrobenzoate
CID 30817127
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-nitro-4-phenylmethoxybenzoyl)amino]benzoate?
The IUPAC name of ethyl 4-[(3-nitro-4-phenylmethoxybenzoyl)amino]benzoate (CID 66788761) is ethyl 4-[(3-nitro-4-phenylmethoxybenzoyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(3-nitro-4-phenylmethoxybenzoyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(3-nitro-4-phenylmethoxybenzoyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of ethyl 4-[(3-nitro-4-phenylmethoxybenzoyl)amino]benzoate?
The InChIKey is JLKSVOZIJKMZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6/c1-2-30-23(27)17-8-11-19(12-9-17)24-22(26)18-10-13-21(20(14-18)25(28)29)31-15-16-6-4-3-5-7-16/h3-14H,2,15H2,1H3,(H,24,26).
What are the key properties of ethyl 4-[(3-nitro-4-phenylmethoxybenzoyl)amino]benzoate?
ethyl 4-[(3-nitro-4-phenylmethoxybenzoyl)amino]benzoate has a molecular weight of 420.42 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-nitro-4-phenylmethoxybenzoyl)amino]benzoate is sourced from PubChem (CID 66788761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).