[(4-chlorobenzoyl)amino] (E)-3-phenylprop-2-enoate

C16H12ClNO3 — CID 745373

IUPAC[(4-chlorobenzoyl)amino] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)ONC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNO3/c17-14-9-7-13(8-10-14)16(20)18-21-15(19)11-6-12-4-2-1-3-5-12/h1-11H,(H,18,20)/b11-6+
InChIKeyZBNMVTAJMVJLBB-IZZDOVSWSA-N
MW301.73 g/mol
LogP3.24
Rot. Bonds3

About [(4-chlorobenzoyl)amino] (E)-3-phenylprop-2-enoate

[(4-chlorobenzoyl)amino] (E)-3-phenylprop-2-enoate (PubChem CID 745373) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is [(4-chlorobenzoyl)amino] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(4-chlorobenzoyl)amino] (E)-3-phenylprop-2-enoate
PubChem CID745373
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name[(4-chlorobenzoyl)amino] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)ONC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNO3/c17-14-9-7-13(8-10-14)16(20)18-21-15(19)11-6-12-4-2-1-3-5-12/h1-11H,(H,18,20)/b11-6+
InChIKeyZBNMVTAJMVJLBB-IZZDOVSWSA-N
XLogP3.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4-chlorobenzoyl)amino] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(4-chlorobenzoyl)amino] (E)-3-phenylprop-2-enoate (CID 745373) is [(4-chlorobenzoyl)amino] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(4-chlorobenzoyl)amino] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(4-chlorobenzoyl)amino] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)ONC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(4-chlorobenzoyl)amino] (E)-3-phenylprop-2-enoate?
The InChIKey is ZBNMVTAJMVJLBB-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H12ClNO3/c17-14-9-7-13(8-10-14)16(20)18-21-15(19)11-6-12-4-2-1-3-5-12/h1-11H,(H,18,20)/b11-6+.
What are the key properties of [(4-chlorobenzoyl)amino] (E)-3-phenylprop-2-enoate?
[(4-chlorobenzoyl)amino] (E)-3-phenylprop-2-enoate has a molecular weight of 301.73 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-chlorobenzoyl)amino] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 745373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).