3-(3-ethynylphenyl)prop-2-enal

C11H8O — CID 169458723

IUPAC3-(3-ethynylphenyl)prop-2-enal
SMILESC#Cc1cccc(C=CC=O)c1
InChIInChI=1S/C11H8O/c1-2-10-5-3-6-11(9-10)7-4-8-12/h1,3-9H
InChIKeyFLGCRZWAYGCSAO-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.88
Rot. Bonds2

About 3-(3-ethynylphenyl)prop-2-enal

3-(3-ethynylphenyl)prop-2-enal (PubChem CID 169458723) has the molecular formula C11H8O and a molecular weight of 156.18 g/mol. Its IUPAC name is 3-(3-ethynylphenyl)prop-2-enal.

Molecular Properties

Compound Name3-(3-ethynylphenyl)prop-2-enal
PubChem CID169458723
Molecular FormulaC11H8O
Molecular Weight156.18 g/mol
Exact Mass156.06
IUPAC Name3-(3-ethynylphenyl)prop-2-enal
SMILESC#Cc1cccc(C=CC=O)c1
InChIInChI=1S/C11H8O/c1-2-10-5-3-6-11(9-10)7-4-8-12/h1,3-9H
InChIKeyFLGCRZWAYGCSAO-UHFFFAOYSA-N
XLogP1.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-(3-ethynylphenyl)prop-2-enal 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

3-ethynylbenzaldehyde
CID 2771644
3-(3-chlorophenyl)prop-2-enal
CID 2763111
4-(3-ethynylphenyl)-N-methylbut-3-en-1-amine
CID 170495317
3-(3-ethynylphenyl)-N-methylprop-2-en-1-amine
CID 169473160
1-ethynyl-3-propa-1,2-dienylbenzene
CID 143581465
2-[(E)-2-(3-ethynylphenyl)ethenyl]-6-methylpyridine
CID 18763112
S-[4-(3-ethynylphenyl)but-3-enyl] ethanethioate
CID 170479638
alumane;(E)-3-phenylprop-2-enal
CID 173462374
(E)-6-(3-ethynylphenyl)-4-[(E)-2-(3-ethynylphenyl)ethenyl]hex-4-enoic acid chloride
CID 159113194
3-[2-[3-[2-(3-formylphenyl)ethynyl]phenyl]ethynyl]benzaldehyde
CID 163197805
(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
1-ethynyl-3-ethynylbenzene
CID 102097172

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethynylphenyl)prop-2-enal?
The IUPAC name of 3-(3-ethynylphenyl)prop-2-enal (CID 169458723) is 3-(3-ethynylphenyl)prop-2-enal.
What is the SMILES notation for 3-(3-ethynylphenyl)prop-2-enal?
The canonical SMILES for 3-(3-ethynylphenyl)prop-2-enal is C#Cc1cccc(C=CC=O)c1.
What is the InChIKey of 3-(3-ethynylphenyl)prop-2-enal?
The InChIKey is FLGCRZWAYGCSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O/c1-2-10-5-3-6-11(9-10)7-4-8-12/h1,3-9H.
What are the key properties of 3-(3-ethynylphenyl)prop-2-enal?
3-(3-ethynylphenyl)prop-2-enal has a molecular weight of 156.18 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethynylphenyl)prop-2-enal is sourced from PubChem (CID 169458723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).