2-benzamido-3-(4-chlorophenyl)prop-2-enoic acid

C16H12ClNO3 — CID 759241

IUPAC2-benzamido-3-(4-chlorophenyl)prop-2-enoic acid
SMILESO=C(O)C(=Cc1ccc(Cl)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C16H12ClNO3/c17-13-8-6-11(7-9-13)10-14(16(20)21)18-15(19)12-4-2-1-3-5-12/h1-10H,(H,18,19)(H,20,21)
InChIKeyXGXSCWIUBHXDMH-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.20
Rot. Bonds4

About 2-benzamido-3-(4-chlorophenyl)prop-2-enoic acid

2-benzamido-3-(4-chlorophenyl)prop-2-enoic acid (PubChem CID 759241) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is 2-benzamido-3-(4-chlorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-benzamido-3-(4-chlorophenyl)prop-2-enoic acid
PubChem CID759241
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name2-benzamido-3-(4-chlorophenyl)prop-2-enoic acid
SMILESO=C(O)C(=Cc1ccc(Cl)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C16H12ClNO3/c17-13-8-6-11(7-9-13)10-14(16(20)21)18-15(19)12-4-2-1-3-5-12/h1-10H,(H,18,19)(H,20,21)
InChIKeyXGXSCWIUBHXDMH-UHFFFAOYSA-N
XLogP3.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzamido-3-(4-chlorophenyl)prop-2-enoic acid?
The IUPAC name of 2-benzamido-3-(4-chlorophenyl)prop-2-enoic acid (CID 759241) is 2-benzamido-3-(4-chlorophenyl)prop-2-enoic acid.
What is the SMILES notation for 2-benzamido-3-(4-chlorophenyl)prop-2-enoic acid?
The canonical SMILES for 2-benzamido-3-(4-chlorophenyl)prop-2-enoic acid is O=C(O)C(=Cc1ccc(Cl)cc1)NC(=O)c1ccccc1.
What is the InChIKey of 2-benzamido-3-(4-chlorophenyl)prop-2-enoic acid?
The InChIKey is XGXSCWIUBHXDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c17-13-8-6-11(7-9-13)10-14(16(20)21)18-15(19)12-4-2-1-3-5-12/h1-10H,(H,18,19)(H,20,21).
What are the key properties of 2-benzamido-3-(4-chlorophenyl)prop-2-enoic acid?
2-benzamido-3-(4-chlorophenyl)prop-2-enoic acid has a molecular weight of 301.73 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-3-(4-chlorophenyl)prop-2-enoic acid is sourced from PubChem (CID 759241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).