ethyl 3-(2-chlorophenyl)-3-[(4-nitrobenzoyl)amino]propanoate

C18H17ClN2O5 — CID 3500654

IUPACethyl 3-(2-chlorophenyl)-3-[(4-nitrobenzoyl)amino]propanoate
SMILESCCOC(=O)CC(NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1Cl
InChIInChI=1S/C18H17ClN2O5/c1-2-26-17(22)11-16(14-5-3-4-6-15(14)19)20-18(23)12-7-9-13(10-8-12)21(24)25/h3-10,16H,2,11H2,1H3,(H,20,23)
InChIKeyXYMIBDOKOAZSJV-UHFFFAOYSA-N
MW376.80 g/mol
LogP3.67
Rot. Bonds7

About ethyl 3-(2-chlorophenyl)-3-[(4-nitrobenzoyl)amino]propanoate

ethyl 3-(2-chlorophenyl)-3-[(4-nitrobenzoyl)amino]propanoate (PubChem CID 3500654) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is ethyl 3-(2-chlorophenyl)-3-[(4-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-(2-chlorophenyl)-3-[(4-nitrobenzoyl)amino]propanoate
PubChem CID3500654
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Nameethyl 3-(2-chlorophenyl)-3-[(4-nitrobenzoyl)amino]propanoate
SMILESCCOC(=O)CC(NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1Cl
InChIInChI=1S/C18H17ClN2O5/c1-2-26-17(22)11-16(14-5-3-4-6-15(14)19)20-18(23)12-7-9-13(10-8-12)21(24)25/h3-10,16H,2,11H2,1H3,(H,20,23)
InChIKeyXYMIBDOKOAZSJV-UHFFFAOYSA-N
XLogP3.67
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 53.67
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'}

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Related Compounds

ethyl (3R)-3-(2-chlorophenyl)-3-[(4-fluorobenzoyl)amino]propanoate
CID 7045197
ethyl 3-(2-chlorophenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 5164713
ethyl (3R)-3-(2-chlorophenyl)-3-[(2-methylbenzoyl)amino]propanoate
CID 7045199
ethyl (3S)-3-(2-chlorophenyl)-3-[(2-fluorobenzoyl)amino]propanoate
CID 7310515
methyl 3-[(4-bromo-3-nitrobenzoyl)amino]-3-(2-chlorophenyl)propanoate
CID 55440642
methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 91556089
methyl 3-(2-chlorophenyl)-3-[(4-fluorobenzoyl)amino]propanoate
CID 51256785
methyl 3-(2-chlorophenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoate
CID 17440071
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
methyl (3R)-3-(2-chlorophenyl)-3-[[4-[(R)-methylsulfinyl]benzoyl]amino]propanoate
CID 41303542
methyl (3S)-3-(2-chlorophenyl)-3-[[4-[(R)-methylsulfinyl]benzoyl]amino]propanoate
CID 41303541
ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate
CID 48587625

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chlorophenyl)-3-[(4-nitrobenzoyl)amino]propanoate?
The IUPAC name of ethyl 3-(2-chlorophenyl)-3-[(4-nitrobenzoyl)amino]propanoate (CID 3500654) is ethyl 3-(2-chlorophenyl)-3-[(4-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for ethyl 3-(2-chlorophenyl)-3-[(4-nitrobenzoyl)amino]propanoate?
The canonical SMILES for ethyl 3-(2-chlorophenyl)-3-[(4-nitrobenzoyl)amino]propanoate is CCOC(=O)CC(NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1Cl.
What is the InChIKey of ethyl 3-(2-chlorophenyl)-3-[(4-nitrobenzoyl)amino]propanoate?
The InChIKey is XYMIBDOKOAZSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c1-2-26-17(22)11-16(14-5-3-4-6-15(14)19)20-18(23)12-7-9-13(10-8-12)21(24)25/h3-10,16H,2,11H2,1H3,(H,20,23).
What are the key properties of ethyl 3-(2-chlorophenyl)-3-[(4-nitrobenzoyl)amino]propanoate?
ethyl 3-(2-chlorophenyl)-3-[(4-nitrobenzoyl)amino]propanoate has a molecular weight of 376.80 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chlorophenyl)-3-[(4-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 3500654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).