6-[2-(4-acetylphenyl)ethynyl]-4-chloropyran-2-one

C15H9ClO3 — CID 11701777

IUPAC6-[2-(4-acetylphenyl)ethynyl]-4-chloropyran-2-one
SMILESCC(=O)c1ccc(C#Cc2cc(Cl)cc(=O)o2)cc1
InChIInChI=1S/C15H9ClO3/c1-10(17)12-5-2-11(3-6-12)4-7-14-8-13(16)9-15(18)19-14/h2-3,5-6,8-9H,1H3
InChIKeyLFIQHQIEDCEKIT-UHFFFAOYSA-N
MW272.69 g/mol
LogP2.90
Rot. Bonds1

About 6-[2-(4-acetylphenyl)ethynyl]-4-chloropyran-2-one

6-[2-(4-acetylphenyl)ethynyl]-4-chloropyran-2-one (PubChem CID 11701777) has the molecular formula C15H9ClO3 and a molecular weight of 272.69 g/mol. Its IUPAC name is 6-[2-(4-acetylphenyl)ethynyl]-4-chloropyran-2-one.

Molecular Properties

Compound Name6-[2-(4-acetylphenyl)ethynyl]-4-chloropyran-2-one
PubChem CID11701777
Molecular FormulaC15H9ClO3
Molecular Weight272.69 g/mol
Exact Mass272.02
IUPAC Name6-[2-(4-acetylphenyl)ethynyl]-4-chloropyran-2-one
SMILESCC(=O)c1ccc(C#Cc2cc(Cl)cc(=O)o2)cc1
InChIInChI=1S/C15H9ClO3/c1-10(17)12-5-2-11(3-6-12)4-7-14-8-13(16)9-15(18)19-14/h2-3,5-6,8-9H,1H3
InChIKeyLFIQHQIEDCEKIT-UHFFFAOYSA-N
XLogP2.90
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-acetylphenyl)ethynyl]-6-methylpyran-2-one
CID 12036013
1-[4-[2-(5-ethylfuran-2-yl)ethynyl]phenyl]ethanone
CID 139401599
1-[4-[2-(4-aminophenyl)ethynyl]phenyl]ethanone
CID 11470363
1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone
CID 86068214
1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone
CID 18738024
1-[4-[2-(oxiran-2-yl)ethynyl]phenyl]ethanone
CID 164665099
3-(4-acetylphenyl)prop-2-ynenitrile;ethane
CID 162756022
1-[2-(4-acetylphenyl)ethynyl]anthracene-9,10-dione
CID 122226295
1-(4-acetylphenyl)ethanone;methane
CID 159515104
1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone
CID 86068222
1-[4-[(3E)-3,6-dimethylhepta-3,5-dien-1-ynyl]phenyl]ethanone
CID 135171701
1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(4-chlorophenyl)urea
CID 90553271

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-acetylphenyl)ethynyl]-4-chloropyran-2-one?
The IUPAC name of 6-[2-(4-acetylphenyl)ethynyl]-4-chloropyran-2-one (CID 11701777) is 6-[2-(4-acetylphenyl)ethynyl]-4-chloropyran-2-one.
What is the SMILES notation for 6-[2-(4-acetylphenyl)ethynyl]-4-chloropyran-2-one?
The canonical SMILES for 6-[2-(4-acetylphenyl)ethynyl]-4-chloropyran-2-one is CC(=O)c1ccc(C#Cc2cc(Cl)cc(=O)o2)cc1.
What is the InChIKey of 6-[2-(4-acetylphenyl)ethynyl]-4-chloropyran-2-one?
The InChIKey is LFIQHQIEDCEKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClO3/c1-10(17)12-5-2-11(3-6-12)4-7-14-8-13(16)9-15(18)19-14/h2-3,5-6,8-9H,1H3.
What are the key properties of 6-[2-(4-acetylphenyl)ethynyl]-4-chloropyran-2-one?
6-[2-(4-acetylphenyl)ethynyl]-4-chloropyran-2-one has a molecular weight of 272.69 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-acetylphenyl)ethynyl]-4-chloropyran-2-one is sourced from PubChem (CID 11701777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).