4-[4-(3-chlorocyclohexyl)phenyl]-4-oxobutanoic acid

C16H19ClO3 — CID 174382520

IUPAC4-[4-(3-chlorocyclohexyl)phenyl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc(C2CCCC(Cl)C2)cc1
InChIInChI=1S/C16H19ClO3/c17-14-3-1-2-13(10-14)11-4-6-12(7-5-11)15(18)8-9-16(19)20/h4-7,13-14H,1-3,8-10H2,(H,19,20)
InChIKeyBGIXKKDLEOSQOZ-UHFFFAOYSA-N
MW294.78 g/mol
LogP4.00
Rot. Bonds5

About 4-[4-(3-chlorocyclohexyl)phenyl]-4-oxobutanoic acid

4-[4-(3-chlorocyclohexyl)phenyl]-4-oxobutanoic acid (PubChem CID 174382520) has the molecular formula C16H19ClO3 and a molecular weight of 294.78 g/mol. Its IUPAC name is 4-[4-(3-chlorocyclohexyl)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(3-chlorocyclohexyl)phenyl]-4-oxobutanoic acid
PubChem CID174382520
Molecular FormulaC16H19ClO3
Molecular Weight294.78 g/mol
Exact Mass294.10
IUPAC Name4-[4-(3-chlorocyclohexyl)phenyl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc(C2CCCC(Cl)C2)cc1
InChIInChI=1S/C16H19ClO3/c17-14-3-1-2-13(10-14)11-4-6-12(7-5-11)15(18)8-9-16(19)20/h4-7,13-14H,1-3,8-10H2,(H,19,20)
InChIKeyBGIXKKDLEOSQOZ-UHFFFAOYSA-N
XLogP4.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-(4-cyclobutylphenyl)butan-1-one
CID 116505632
4-(4-cyclohexylphenyl)-4-oxobutanal
CID 175457718
1-(4-cyclobutylphenyl)-2-(methylamino)ethanone
CID 116553849
2-(4-aminophenyl)-1-(4-cyclobutylphenyl)ethanone
CID 116549633
1-(4-cyclobutylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103146833
2-bromo-1-(4-cyclohexylphenyl)ethanone
CID 2756899
1-(4-cycloheptylphenyl)propan-1-one
CID 174630933
1-(4-cyclohexylphenyl)octan-1-one
CID 63491113
CID 89129165
CID 89129165
1-(4-cyclobutylphenyl)-3-piperidin-3-ylpropan-1-one
CID 116562391
4-(4-cyclobutylphenyl)benzoic acid
CID 116506494
1-(4-cyclobutylphenyl)-2-ethylsulfanylethanone
CID 116505606

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorocyclohexyl)phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(3-chlorocyclohexyl)phenyl]-4-oxobutanoic acid (CID 174382520) is 4-[4-(3-chlorocyclohexyl)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(3-chlorocyclohexyl)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(3-chlorocyclohexyl)phenyl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1ccc(C2CCCC(Cl)C2)cc1.
What is the InChIKey of 4-[4-(3-chlorocyclohexyl)phenyl]-4-oxobutanoic acid?
The InChIKey is BGIXKKDLEOSQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO3/c17-14-3-1-2-13(10-14)11-4-6-12(7-5-11)15(18)8-9-16(19)20/h4-7,13-14H,1-3,8-10H2,(H,19,20).
What are the key properties of 4-[4-(3-chlorocyclohexyl)phenyl]-4-oxobutanoic acid?
4-[4-(3-chlorocyclohexyl)phenyl]-4-oxobutanoic acid has a molecular weight of 294.78 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chlorocyclohexyl)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 174382520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).