3-[(4-chlorophenyl)methoxy]-2-methylpyran-4-one

C13H11ClO3 — CID 2726441

IUPAC3-[(4-chlorophenyl)methoxy]-2-methylpyran-4-one
SMILESCc1occc(=O)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C13H11ClO3/c1-9-13(12(15)6-7-16-9)17-8-10-2-4-11(14)5-3-10/h2-7H,8H2,1H3
InChIKeyOEYPWNBUBMDSSQ-UHFFFAOYSA-N
MW250.68 g/mol
LogP3.18
Rot. Bonds3

About 3-[(4-chlorophenyl)methoxy]-2-methylpyran-4-one

3-[(4-chlorophenyl)methoxy]-2-methylpyran-4-one (PubChem CID 2726441) has the molecular formula C13H11ClO3 and a molecular weight of 250.68 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methoxy]-2-methylpyran-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methoxy]-2-methylpyran-4-one
PubChem CID2726441
Molecular FormulaC13H11ClO3
Molecular Weight250.68 g/mol
Exact Mass250.04
IUPAC Name3-[(4-chlorophenyl)methoxy]-2-methylpyran-4-one
SMILESCc1occc(=O)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C13H11ClO3/c1-9-13(12(15)6-7-16-9)17-8-10-2-4-11(14)5-3-10/h2-7H,8H2,1H3
InChIKeyOEYPWNBUBMDSSQ-UHFFFAOYSA-N
XLogP3.18
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.68
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methoxy]-2-methylpyran-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methoxy]-2-methylpyran-4-one (CID 2726441) is 3-[(4-chlorophenyl)methoxy]-2-methylpyran-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methoxy]-2-methylpyran-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methoxy]-2-methylpyran-4-one is Cc1occc(=O)c1OCc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methoxy]-2-methylpyran-4-one?
The InChIKey is OEYPWNBUBMDSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO3/c1-9-13(12(15)6-7-16-9)17-8-10-2-4-11(14)5-3-10/h2-7H,8H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methoxy]-2-methylpyran-4-one?
3-[(4-chlorophenyl)methoxy]-2-methylpyran-4-one has a molecular weight of 250.68 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methoxy]-2-methylpyran-4-one is sourced from PubChem (CID 2726441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).