3-(3-chlorophenyl)butanoic acid

C10H11ClO2 — CID 71683749

IUPAC3-(3-chlorophenyl)butanoic acid
SMILESCC(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C10H11ClO2/c1-7(5-10(12)13)8-3-2-4-9(11)6-8/h2-4,6-7H,5H2,1H3,(H,12,13)
InChIKeyUZEBCNBZRKXFAF-UHFFFAOYSA-N
MW198.65 g/mol
LogP2.92
Rot. Bonds3

About 3-(3-chlorophenyl)butanoic acid

3-(3-chlorophenyl)butanoic acid (PubChem CID 71683749) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is 3-(3-chlorophenyl)butanoic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)butanoic acid
PubChem CID71683749
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Name3-(3-chlorophenyl)butanoic acid
SMILESCC(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C10H11ClO2/c1-7(5-10(12)13)8-3-2-4-9(11)6-8/h2-4,6-7H,5H2,1H3,(H,12,13)
InChIKeyUZEBCNBZRKXFAF-UHFFFAOYSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
3-(3-chlorophenyl)-1-pyrazol-1-ylbutan-1-one
CID 132543225
3-[3-(fluoromethyl)phenyl]butanoic acid
CID 84666853
2-[1-(3-chlorophenyl)ethyl-propan-2-ylamino]acetic acid
CID 65056740
3-(5-chloro-3-pyridinyl)butanoic acid
CID 84669087
3-(3-propan-2-ylsulfonylphenyl)butanoic acid
CID 83957493
3-[3-(3-methylphenyl)phenyl]butanoic acid
CID 82543319
3-amino-5-(3-chlorophenyl)-2-methylhexanoic acid
CID 150915636
CID 69117770
CID 69117770
3-(butanoylamino)-3-(3-chlorophenyl)propanoic acid
CID 112509587
2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]acetic acid
CID 62983892
2-[2-(3-chlorophenyl)propanoyl-methylamino]acetic acid
CID 119346309

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)butanoic acid?
The IUPAC name of 3-(3-chlorophenyl)butanoic acid (CID 71683749) is 3-(3-chlorophenyl)butanoic acid.
What is the SMILES notation for 3-(3-chlorophenyl)butanoic acid?
The canonical SMILES for 3-(3-chlorophenyl)butanoic acid is CC(CC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)butanoic acid?
The InChIKey is UZEBCNBZRKXFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2/c1-7(5-10(12)13)8-3-2-4-9(11)6-8/h2-4,6-7H,5H2,1H3,(H,12,13).
What are the key properties of 3-(3-chlorophenyl)butanoic acid?
3-(3-chlorophenyl)butanoic acid has a molecular weight of 198.65 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)butanoic acid is sourced from PubChem (CID 71683749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).