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

C16H12O3 — CID 12036013

IUPAC4-[2-(4-acetylphenyl)ethynyl]-6-methylpyran-2-one
SMILESCC(=O)c1ccc(C#Cc2cc(C)oc(=O)c2)cc1
InChIInChI=1S/C16H12O3/c1-11-9-14(10-16(18)19-11)4-3-13-5-7-15(8-6-13)12(2)17/h5-10H,1-2H3
InChIKeyWDRTXSBNMYMWED-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.55
Rot. Bonds1

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

4-[2-(4-acetylphenyl)ethynyl]-6-methylpyran-2-one (PubChem CID 12036013) has the molecular formula C16H12O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-[2-(4-acetylphenyl)ethynyl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-[2-(4-acetylphenyl)ethynyl]-6-methylpyran-2-one
PubChem CID12036013
Molecular FormulaC16H12O3
Molecular Weight252.27 g/mol
Exact Mass252.08
IUPAC Name4-[2-(4-acetylphenyl)ethynyl]-6-methylpyran-2-one
SMILESCC(=O)c1ccc(C#Cc2cc(C)oc(=O)c2)cc1
InChIInChI=1S/C16H12O3/c1-11-9-14(10-16(18)19-11)4-3-13-5-7-15(8-6-13)12(2)17/h5-10H,1-2H3
InChIKeyWDRTXSBNMYMWED-UHFFFAOYSA-N
XLogP2.55
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.55
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

6-[2-(4-acetylphenyl)ethynyl]-4-chloropyran-2-one
CID 11701777
1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone
CID 18738024
1-[4-[2-(4-aminophenyl)ethynyl]phenyl]ethanone
CID 11470363
1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone
CID 86068214
1-[4-[2-(5-ethylfuran-2-yl)ethynyl]phenyl]ethanone
CID 139401599
1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone
CID 86068222
1-[4-[2-(oxiran-2-yl)ethynyl]phenyl]ethanone
CID 164665099
3-(4-acetylphenyl)prop-2-ynenitrile;ethane
CID 162756022
1-(4-acetylphenyl)ethanone;methane
CID 159515104
1-[4-[(3E)-3,6-dimethylhepta-3,5-dien-1-ynyl]phenyl]ethanone
CID 135171701
1-[4-(4-bromobut-1-ynyl)phenyl]ethanone
CID 170465992
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-acetylphenyl)ethynyl]-6-methylpyran-2-one?
The IUPAC name of 4-[2-(4-acetylphenyl)ethynyl]-6-methylpyran-2-one (CID 12036013) is 4-[2-(4-acetylphenyl)ethynyl]-6-methylpyran-2-one.
What is the SMILES notation for 4-[2-(4-acetylphenyl)ethynyl]-6-methylpyran-2-one?
The canonical SMILES for 4-[2-(4-acetylphenyl)ethynyl]-6-methylpyran-2-one is CC(=O)c1ccc(C#Cc2cc(C)oc(=O)c2)cc1.
What is the InChIKey of 4-[2-(4-acetylphenyl)ethynyl]-6-methylpyran-2-one?
The InChIKey is WDRTXSBNMYMWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3/c1-11-9-14(10-16(18)19-11)4-3-13-5-7-15(8-6-13)12(2)17/h5-10H,1-2H3.
What are the key properties of 4-[2-(4-acetylphenyl)ethynyl]-6-methylpyran-2-one?
4-[2-(4-acetylphenyl)ethynyl]-6-methylpyran-2-one has a molecular weight of 252.27 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-acetylphenyl)ethynyl]-6-methylpyran-2-one is sourced from PubChem (CID 12036013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).