cis-(1R,2S)-2-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid

C15H17ClO3 — CID 24722531

IUPACcis-(1R,2S)-2-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESO=C(C[C@@H]1CCCC[C@H]1C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClO3/c16-12-7-5-10(6-8-12)14(17)9-11-3-1-2-4-13(11)15(18)19/h5-8,11,13H,1-4,9H2,(H,18,19)/t11-,13+/m0/s1
InChIKeyPZKWNHCRQTZIHT-WCQYABFASA-N
MW280.75 g/mol
LogP3.80
Rot. Bonds4

About cis-(1R,2S)-2-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 24722531) has the molecular formula C15H17ClO3 and a molecular weight of 280.75 g/mol. Its IUPAC name is cis-(1R,2S)-2-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID24722531
Molecular FormulaC15H17ClO3
Molecular Weight280.75 g/mol
Exact Mass280.09
IUPAC Namecis-(1R,2S)-2-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESO=C(C[C@@H]1CCCC[C@H]1C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClO3/c16-12-7-5-10(6-8-12)14(17)9-11-3-1-2-4-13(11)15(18)19/h5-8,11,13H,1-4,9H2,(H,18,19)/t11-,13+/m0/s1
InChIKeyPZKWNHCRQTZIHT-WCQYABFASA-N
XLogP3.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1S,2R)-2-[2-(4-iodophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 90476300
2-[2-(4-iodophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 53411634
2-[2-(4-bromophenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 53411629
2-[(1R,2S)-2-benzoylcyclohexyl]-1-phenylethanone
CID 15890035
2-[(1S,2R)-2-benzoylcyclohexyl]-1-phenylethanone
CID 11289756
2-(4-chlorobenzoyl)cyclopentane-1-carboxylic acid
CID 53411598
2-[2-(3-methylphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 53411627
2-[4-(4-chlorophenyl)benzoyl]cyclopentane-1-carboxylic acid
CID 54395284
2-[2-(4-chlorophenyl)-2-oxoethyl]cyclopentan-1-one
CID 14381767
2-[[(2-bromo-5-chlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 66156894
2-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 53411640
2-[(1R)-2-chlorocyclopentyl]-1-phenylethanone
CID 135029704

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 24722531) is cis-(1R,2S)-2-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid is O=C(C[C@@H]1CCCC[C@H]1C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of cis-(1R,2S)-2-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is PZKWNHCRQTZIHT-WCQYABFASA-N. The full InChI is InChI=1S/C15H17ClO3/c16-12-7-5-10(6-8-12)14(17)9-11-3-1-2-4-13(11)15(18)19/h5-8,11,13H,1-4,9H2,(H,18,19)/t11-,13+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 280.75 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24722531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).