methyl 2-[(4S)-4-(4-chlorophenyl)-3-oxocyclohexen-1-yl]acetate

C15H15ClO3 — CID 125480644

IUPACmethyl 2-[(4S)-4-(4-chlorophenyl)-3-oxocyclohexen-1-yl]acetate
SMILESCOC(=O)CC1=CC(=O)[C@H](c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H15ClO3/c1-19-15(18)9-10-2-7-13(14(17)8-10)11-3-5-12(16)6-4-11/h3-6,8,13H,2,7,9H2,1H3/t13-/m0/s1
InChIKeyXIVSWMBXTJNRFY-ZDUSSCGKSA-N
MW278.74 g/mol
LogP3.28
Rot. Bonds3

About methyl 2-[(4S)-4-(4-chlorophenyl)-3-oxocyclohexen-1-yl]acetate

methyl 2-[(4S)-4-(4-chlorophenyl)-3-oxocyclohexen-1-yl]acetate (PubChem CID 125480644) has the molecular formula C15H15ClO3 and a molecular weight of 278.74 g/mol. Its IUPAC name is methyl 2-[(4S)-4-(4-chlorophenyl)-3-oxocyclohexen-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4S)-4-(4-chlorophenyl)-3-oxocyclohexen-1-yl]acetate
PubChem CID125480644
Molecular FormulaC15H15ClO3
Molecular Weight278.74 g/mol
Exact Mass278.07
IUPAC Namemethyl 2-[(4S)-4-(4-chlorophenyl)-3-oxocyclohexen-1-yl]acetate
SMILESCOC(=O)CC1=CC(=O)[C@H](c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H15ClO3/c1-19-15(18)9-10-2-7-13(14(17)8-10)11-3-5-12(16)6-4-11/h3-6,8,13H,2,7,9H2,1H3/t13-/m0/s1
InChIKeyXIVSWMBXTJNRFY-ZDUSSCGKSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S)-4-(4-chlorophenyl)-3-oxocyclohexen-1-yl]acetate?
The IUPAC name of methyl 2-[(4S)-4-(4-chlorophenyl)-3-oxocyclohexen-1-yl]acetate (CID 125480644) is methyl 2-[(4S)-4-(4-chlorophenyl)-3-oxocyclohexen-1-yl]acetate.
What is the SMILES notation for methyl 2-[(4S)-4-(4-chlorophenyl)-3-oxocyclohexen-1-yl]acetate?
The canonical SMILES for methyl 2-[(4S)-4-(4-chlorophenyl)-3-oxocyclohexen-1-yl]acetate is COC(=O)CC1=CC(=O)[C@H](c2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 2-[(4S)-4-(4-chlorophenyl)-3-oxocyclohexen-1-yl]acetate?
The InChIKey is XIVSWMBXTJNRFY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H15ClO3/c1-19-15(18)9-10-2-7-13(14(17)8-10)11-3-5-12(16)6-4-11/h3-6,8,13H,2,7,9H2,1H3/t13-/m0/s1.
What are the key properties of methyl 2-[(4S)-4-(4-chlorophenyl)-3-oxocyclohexen-1-yl]acetate?
methyl 2-[(4S)-4-(4-chlorophenyl)-3-oxocyclohexen-1-yl]acetate has a molecular weight of 278.74 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S)-4-(4-chlorophenyl)-3-oxocyclohexen-1-yl]acetate is sourced from PubChem (CID 125480644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).