1-(3-chloro-5-methylphenyl)-2-(oxan-4-yl)ethanone

C14H17ClO2 — CID 114969186

IUPAC1-(3-chloro-5-methylphenyl)-2-(oxan-4-yl)ethanone
SMILESCc1cc(Cl)cc(C(=O)CC2CCOCC2)c1
InChIInChI=1S/C14H17ClO2/c1-10-6-12(9-13(15)7-10)14(16)8-11-2-4-17-5-3-11/h6-7,9,11H,2-5,8H2,1H3
InChIKeyPATQPQVGJDWJNW-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.65
Rot. Bonds3

About 1-(3-chloro-5-methylphenyl)-2-(oxan-4-yl)ethanone

1-(3-chloro-5-methylphenyl)-2-(oxan-4-yl)ethanone (PubChem CID 114969186) has the molecular formula C14H17ClO2 and a molecular weight of 252.74 g/mol. Its IUPAC name is 1-(3-chloro-5-methylphenyl)-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-5-methylphenyl)-2-(oxan-4-yl)ethanone
PubChem CID114969186
Molecular FormulaC14H17ClO2
Molecular Weight252.74 g/mol
Exact Mass252.09
IUPAC Name1-(3-chloro-5-methylphenyl)-2-(oxan-4-yl)ethanone
SMILESCc1cc(Cl)cc(C(=O)CC2CCOCC2)c1
InChIInChI=1S/C14H17ClO2/c1-10-6-12(9-13(15)7-10)14(16)8-11-2-4-17-5-3-11/h6-7,9,11H,2-5,8H2,1H3
InChIKeyPATQPQVGJDWJNW-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-methylphenyl)-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-(3-chloro-5-methylphenyl)-2-(oxan-4-yl)ethanone (CID 114969186) is 1-(3-chloro-5-methylphenyl)-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-(3-chloro-5-methylphenyl)-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-(3-chloro-5-methylphenyl)-2-(oxan-4-yl)ethanone is Cc1cc(Cl)cc(C(=O)CC2CCOCC2)c1.
What is the InChIKey of 1-(3-chloro-5-methylphenyl)-2-(oxan-4-yl)ethanone?
The InChIKey is PATQPQVGJDWJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO2/c1-10-6-12(9-13(15)7-10)14(16)8-11-2-4-17-5-3-11/h6-7,9,11H,2-5,8H2,1H3.
What are the key properties of 1-(3-chloro-5-methylphenyl)-2-(oxan-4-yl)ethanone?
1-(3-chloro-5-methylphenyl)-2-(oxan-4-yl)ethanone has a molecular weight of 252.74 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-methylphenyl)-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 114969186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).