3-chloro-4-phenylbutanoic acid

C10H11ClO2 — CID 22472024

IUPAC3-chloro-4-phenylbutanoic acid
SMILESO=C(O)CC(Cl)Cc1ccccc1
InChIInChI=1S/C10H11ClO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)
InChIKeyVNLWNYVWOOJZAL-UHFFFAOYSA-N
MW198.65 g/mol
LogP2.31
Rot. Bonds4

About 3-chloro-4-phenylbutanoic acid

3-chloro-4-phenylbutanoic acid (PubChem CID 22472024) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is 3-chloro-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-chloro-4-phenylbutanoic acid
PubChem CID22472024
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Name3-chloro-4-phenylbutanoic acid
SMILESO=C(O)CC(Cl)Cc1ccccc1
InChIInChI=1S/C10H11ClO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)
InChIKeyVNLWNYVWOOJZAL-UHFFFAOYSA-N
XLogP2.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-chloro-3-phenylpropanoic acid;hydrochloride
CID 87933101
3-benzylpentanoic acid
CID 57185920
3-chloro-4-(4-fluoro-3-methylphenyl)butanoic acid
CID 82351990
(3S)-3-chloro-4-phenylbutan-2-one
CID 93194172
3-chloro-2-oxo-4-phenylbutanoic acid
CID 165024954
(3R)-3-benzylpent-4-enoic acid
CID 124641906
3-chloro-3-phenylpropanoic acid
CID 22742526
2-benzylbutanedioic acid;ethanol
CID 174894815
tert-butyl (3R,5S)-3,5-dichloro-6-phenylhexanoate
CID 122388224
(3S)-3-(aminomethyl)-5-methyl-6-phenylhexanoic acid
CID 70083704
1-chloro-2-phenylethanol;hydrochloride
CID 174648603
(3R)-3-benzyl-4-(dimethylamino)-4-oxobutanoic acid
CID 139971976

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-phenylbutanoic acid?
The IUPAC name of 3-chloro-4-phenylbutanoic acid (CID 22472024) is 3-chloro-4-phenylbutanoic acid.
What is the SMILES notation for 3-chloro-4-phenylbutanoic acid?
The canonical SMILES for 3-chloro-4-phenylbutanoic acid is O=C(O)CC(Cl)Cc1ccccc1.
What is the InChIKey of 3-chloro-4-phenylbutanoic acid?
The InChIKey is VNLWNYVWOOJZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13).
What are the key properties of 3-chloro-4-phenylbutanoic acid?
3-chloro-4-phenylbutanoic acid has a molecular weight of 198.65 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-phenylbutanoic acid is sourced from PubChem (CID 22472024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).