3-oxo-N-[(E)-3-phenylprop-2-enoyl]butanamide

C13H13NO3 — CID 12682099

IUPAC3-oxo-N-[(E)-3-phenylprop-2-enoyl]butanamide
SMILESCC(=O)CC(=O)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H13NO3/c1-10(15)9-13(17)14-12(16)8-7-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,14,16,17)/b8-7+
InChIKeyNXBOMBQLHQRZEM-BQYQJAHWSA-N
MW231.25 g/mol
LogP1.32
Rot. Bonds4

About 3-oxo-N-[(E)-3-phenylprop-2-enoyl]butanamide

3-oxo-N-[(E)-3-phenylprop-2-enoyl]butanamide (PubChem CID 12682099) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-oxo-N-[(E)-3-phenylprop-2-enoyl]butanamide.

Molecular Properties

Compound Name3-oxo-N-[(E)-3-phenylprop-2-enoyl]butanamide
PubChem CID12682099
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-oxo-N-[(E)-3-phenylprop-2-enoyl]butanamide
SMILESCC(=O)CC(=O)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H13NO3/c1-10(15)9-13(17)14-12(16)8-7-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,14,16,17)/b8-7+
InChIKeyNXBOMBQLHQRZEM-BQYQJAHWSA-N
XLogP1.32
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183
(E)-N-(2-methoxyacetyl)-3-phenylprop-2-enamide
CID 70157750
2,2-dimethyl-N-[(E)-3-phenylprop-2-enoyl]propanamide
CID 102034049
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
O-methyl N-(3-phenylprop-2-enoyl)carbamothioate
CID 2826352
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
tert-butyl N-(3-phenylprop-2-enoyl)carbamate
CID 123902044
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
(Z)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]prop-2-enoic acid
CID 92899678
3-phenyl-N-(2,2,2-trifluoroacetyl)prop-2-enamide
CID 57300906
(E)-N-(2-acetamidophenyl)-3-phenylprop-2-enamide
CID 875192
(E)-3-phenyl-N-(2-thiophen-2-ylacetyl)prop-2-enamide
CID 70155675

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[(E)-3-phenylprop-2-enoyl]butanamide?
The IUPAC name of 3-oxo-N-[(E)-3-phenylprop-2-enoyl]butanamide (CID 12682099) is 3-oxo-N-[(E)-3-phenylprop-2-enoyl]butanamide.
What is the SMILES notation for 3-oxo-N-[(E)-3-phenylprop-2-enoyl]butanamide?
The canonical SMILES for 3-oxo-N-[(E)-3-phenylprop-2-enoyl]butanamide is CC(=O)CC(=O)NC(=O)/C=C/c1ccccc1.
What is the InChIKey of 3-oxo-N-[(E)-3-phenylprop-2-enoyl]butanamide?
The InChIKey is NXBOMBQLHQRZEM-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H13NO3/c1-10(15)9-13(17)14-12(16)8-7-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,14,16,17)/b8-7+.
What are the key properties of 3-oxo-N-[(E)-3-phenylprop-2-enoyl]butanamide?
3-oxo-N-[(E)-3-phenylprop-2-enoyl]butanamide has a molecular weight of 231.25 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[(E)-3-phenylprop-2-enoyl]butanamide is sourced from PubChem (CID 12682099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).