4-[4-[(E)-3-oxoprop-1-enyl]phenyl]but-3-ynamide

C13H11NO2 — CID 170473357

IUPAC4-[4-[(E)-3-oxoprop-1-enyl]phenyl]but-3-ynamide
SMILESNC(=O)CC#Cc1ccc(/C=C/C=O)cc1
InChIInChI=1S/C13H11NO2/c14-13(16)5-1-3-11-6-8-12(9-7-11)4-2-10-15/h2,4,6-10H,5H2,(H2,14,16)/b4-2+
InChIKeyVRHXIUHDGQXXPL-DUXPYHPUSA-N
MW213.24 g/mol
LogP1.13
Rot. Bonds3

About 4-[4-[(E)-3-oxoprop-1-enyl]phenyl]but-3-ynamide

4-[4-[(E)-3-oxoprop-1-enyl]phenyl]but-3-ynamide (PubChem CID 170473357) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 4-[4-[(E)-3-oxoprop-1-enyl]phenyl]but-3-ynamide.

Molecular Properties

Compound Name4-[4-[(E)-3-oxoprop-1-enyl]phenyl]but-3-ynamide
PubChem CID170473357
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name4-[4-[(E)-3-oxoprop-1-enyl]phenyl]but-3-ynamide
SMILESNC(=O)CC#Cc1ccc(/C=C/C=O)cc1
InChIInChI=1S/C13H11NO2/c14-13(16)5-1-3-11-6-8-12(9-7-11)4-2-10-15/h2,4,6-10H,5H2,(H2,14,16)/b4-2+
InChIKeyVRHXIUHDGQXXPL-DUXPYHPUSA-N
XLogP1.13
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[4-[(E)-3-oxoprop-1-enyl]phenyl]but-3-ynamide with MolForge

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

Launch Full Analysis

Related Compounds

4-(4-chlorophenyl)but-3-ynamide
CID 170472446
4-[4-(methoxymethyl)phenyl]but-3-ynamide
CID 170472949
4-[4-(cyanomethyl)phenyl]but-3-ynamide
CID 170473077
4-[4-(4-aminophenoxy)phenyl]but-3-ynamide
CID 170474044
4-(3-bromo-4-methylphenyl)but-3-ynamide
CID 170474096
4-(3-formyl-5-methylphenyl)but-3-ynamide
CID 170472962
(E)-3-[4-[(1E,3E,5E)-6-[4-[(E)-3-oxoprop-1-enyl]phenyl]hexa-1,3,5-trienyl]phenyl]prop-2-enal
CID 10427370
4-(4-piperazin-1-ylphenyl)but-3-ynamide
CID 170473841
4-(4-amino-3-bromophenyl)but-3-ynamide
CID 170474119
(Z)-3-(4-hydroxyphenyl)prop-2-enal
CID 57400876
4-(4-formyl-3-nitrophenyl)but-3-ynamide
CID 170473737
4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-ynamide
CID 170473957

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-3-oxoprop-1-enyl]phenyl]but-3-ynamide?
The IUPAC name of 4-[4-[(E)-3-oxoprop-1-enyl]phenyl]but-3-ynamide (CID 170473357) is 4-[4-[(E)-3-oxoprop-1-enyl]phenyl]but-3-ynamide.
What is the SMILES notation for 4-[4-[(E)-3-oxoprop-1-enyl]phenyl]but-3-ynamide?
The canonical SMILES for 4-[4-[(E)-3-oxoprop-1-enyl]phenyl]but-3-ynamide is NC(=O)CC#Cc1ccc(/C=C/C=O)cc1.
What is the InChIKey of 4-[4-[(E)-3-oxoprop-1-enyl]phenyl]but-3-ynamide?
The InChIKey is VRHXIUHDGQXXPL-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H11NO2/c14-13(16)5-1-3-11-6-8-12(9-7-11)4-2-10-15/h2,4,6-10H,5H2,(H2,14,16)/b4-2+.
What are the key properties of 4-[4-[(E)-3-oxoprop-1-enyl]phenyl]but-3-ynamide?
4-[4-[(E)-3-oxoprop-1-enyl]phenyl]but-3-ynamide has a molecular weight of 213.24 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-3-oxoprop-1-enyl]phenyl]but-3-ynamide is sourced from PubChem (CID 170473357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).