[5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] acetate

C14H13ClO3 — CID 2806100

IUPAC[5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] acetate
SMILESCC(=O)OC1=CC(=O)CC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H13ClO3/c1-9(16)18-14-7-11(6-13(17)8-14)10-2-4-12(15)5-3-10/h2-5,8,11H,6-7H2,1H3
InChIKeyXKUUDSKXRVMANX-UHFFFAOYSA-N
MW264.71 g/mol
LogP3.23
Rot. Bonds2

About [5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] acetate

[5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] acetate (PubChem CID 2806100) has the molecular formula C14H13ClO3 and a molecular weight of 264.71 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] acetate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] acetate
PubChem CID2806100
Molecular FormulaC14H13ClO3
Molecular Weight264.71 g/mol
Exact Mass264.06
IUPAC Name[5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] acetate
SMILESCC(=O)OC1=CC(=O)CC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H13ClO3/c1-9(16)18-14-7-11(6-13(17)8-14)10-2-4-12(15)5-3-10/h2-5,8,11H,6-7H2,1H3
InChIKeyXKUUDSKXRVMANX-UHFFFAOYSA-N
XLogP3.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] acetate?
The IUPAC name of [5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] acetate (CID 2806100) is [5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] acetate.
What is the SMILES notation for [5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] acetate?
The canonical SMILES for [5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] acetate is CC(=O)OC1=CC(=O)CC(c2ccc(Cl)cc2)C1.
What is the InChIKey of [5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] acetate?
The InChIKey is XKUUDSKXRVMANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO3/c1-9(16)18-14-7-11(6-13(17)8-14)10-2-4-12(15)5-3-10/h2-5,8,11H,6-7H2,1H3.
What are the key properties of [5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] acetate?
[5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] acetate has a molecular weight of 264.71 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] acetate is sourced from PubChem (CID 2806100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).