3-(3-chloro-4-cyclohexylphenyl)butanoic acid

C16H21ClO2 — CID 21450402

IUPAC3-(3-chloro-4-cyclohexylphenyl)butanoic acid
SMILESCC(CC(=O)O)c1ccc(C2CCCCC2)c(Cl)c1
InChIInChI=1S/C16H21ClO2/c1-11(9-16(18)19)13-7-8-14(15(17)10-13)12-5-3-2-4-6-12/h7-8,10-12H,2-6,9H2,1H3,(H,18,19)
InChIKeySZPKMMTYDBHSCE-UHFFFAOYSA-N
MW280.80 g/mol
LogP4.97
Rot. Bonds4

About 3-(3-chloro-4-cyclohexylphenyl)butanoic acid

3-(3-chloro-4-cyclohexylphenyl)butanoic acid (PubChem CID 21450402) has the molecular formula C16H21ClO2 and a molecular weight of 280.80 g/mol. Its IUPAC name is 3-(3-chloro-4-cyclohexylphenyl)butanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-cyclohexylphenyl)butanoic acid
PubChem CID21450402
Molecular FormulaC16H21ClO2
Molecular Weight280.80 g/mol
Exact Mass280.12
IUPAC Name3-(3-chloro-4-cyclohexylphenyl)butanoic acid
SMILESCC(CC(=O)O)c1ccc(C2CCCCC2)c(Cl)c1
InChIInChI=1S/C16H21ClO2/c1-11(9-16(18)19)13-7-8-14(15(17)10-13)12-5-3-2-4-6-12/h7-8,10-12H,2-6,9H2,1H3,(H,18,19)
InChIKeySZPKMMTYDBHSCE-UHFFFAOYSA-N
XLogP4.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[3-acetyloxy-2-(3-chloro-4-cyclohexylphenyl)propyl] acetate
CID 70611262
2-acetylsulfanyl-2-(3-chloro-4-cyclohexylphenyl)acetic acid
CID 54488242
[2-(3-chloro-4-cyclohexylphenyl)-4-oxopentyl] benzoate
CID 70615917
3-(3-chloro-4-cyclohexylphenyl)-3-methylbutanoic acid
CID 117475530
ethyl 3-(4-cycloheptyl-3-hydroxyphenyl)butanoate
CID 22718788
3-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-3-cyclopropylpropanoic acid
CID 117474023
3-(3-chlorophenyl)butanoic acid
CID 71683749
4-butan-2-yl-2-cyclohexylphenol
CID 21489929
3-(4-cyclohexylphenyl)-4-methylpentanoic acid
CID 52983807
2-amino-2-[3-chloro-4-(4-methylcyclohexyl)phenyl]acetic acid
CID 117452709
[(E)-2-(3-chloro-4-cyclohexylphenyl)propylideneamino]thiourea
CID 10125757
2-chloro-2-(4-cyclohexyl-3-methylphenyl)acetic acid
CID 21454143

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-cyclohexylphenyl)butanoic acid?
The IUPAC name of 3-(3-chloro-4-cyclohexylphenyl)butanoic acid (CID 21450402) is 3-(3-chloro-4-cyclohexylphenyl)butanoic acid.
What is the SMILES notation for 3-(3-chloro-4-cyclohexylphenyl)butanoic acid?
The canonical SMILES for 3-(3-chloro-4-cyclohexylphenyl)butanoic acid is CC(CC(=O)O)c1ccc(C2CCCCC2)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-cyclohexylphenyl)butanoic acid?
The InChIKey is SZPKMMTYDBHSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO2/c1-11(9-16(18)19)13-7-8-14(15(17)10-13)12-5-3-2-4-6-12/h7-8,10-12H,2-6,9H2,1H3,(H,18,19).
What are the key properties of 3-(3-chloro-4-cyclohexylphenyl)butanoic acid?
3-(3-chloro-4-cyclohexylphenyl)butanoic acid has a molecular weight of 280.80 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-cyclohexylphenyl)butanoic acid is sourced from PubChem (CID 21450402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).