(4-nitrophenyl)methyl 3-acetamido-3-phenylpropanoate

C18H18N2O5 — CID 5021199

IUPAC(4-nitrophenyl)methyl 3-acetamido-3-phenylpropanoate
SMILESCC(=O)NC(CC(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C18H18N2O5/c1-13(21)19-17(15-5-3-2-4-6-15)11-18(22)25-12-14-7-9-16(10-8-14)20(23)24/h2-10,17H,11-12H2,1H3,(H,19,21)
InChIKeyZRWFLIHPVFQSAE-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.91
Rot. Bonds7

About (4-nitrophenyl)methyl 3-acetamido-3-phenylpropanoate

(4-nitrophenyl)methyl 3-acetamido-3-phenylpropanoate (PubChem CID 5021199) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-acetamido-3-phenylpropanoate
PubChem CID5021199
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name(4-nitrophenyl)methyl 3-acetamido-3-phenylpropanoate
SMILESCC(=O)NC(CC(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C18H18N2O5/c1-13(21)19-17(15-5-3-2-4-6-15)11-18(22)25-12-14-7-9-16(10-8-14)20(23)24/h2-10,17H,11-12H2,1H3,(H,19,21)
InChIKeyZRWFLIHPVFQSAE-UHFFFAOYSA-N
XLogP2.91
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.91
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 (4-nitrophenyl)methyl 3-acetamido-3-phenylpropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-acetamido-3-phenylpropanoate?
The IUPAC name of (4-nitrophenyl)methyl 3-acetamido-3-phenylpropanoate (CID 5021199) is (4-nitrophenyl)methyl 3-acetamido-3-phenylpropanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-acetamido-3-phenylpropanoate?
The canonical SMILES for (4-nitrophenyl)methyl 3-acetamido-3-phenylpropanoate is CC(=O)NC(CC(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of (4-nitrophenyl)methyl 3-acetamido-3-phenylpropanoate?
The InChIKey is ZRWFLIHPVFQSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-13(21)19-17(15-5-3-2-4-6-15)11-18(22)25-12-14-7-9-16(10-8-14)20(23)24/h2-10,17H,11-12H2,1H3,(H,19,21).
What are the key properties of (4-nitrophenyl)methyl 3-acetamido-3-phenylpropanoate?
(4-nitrophenyl)methyl 3-acetamido-3-phenylpropanoate has a molecular weight of 342.35 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-acetamido-3-phenylpropanoate is sourced from PubChem (CID 5021199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).