3-chloro-2-methylidene-4-phenylbutanoic acid

C11H11ClO2 — CID 23372429

IUPAC3-chloro-2-methylidene-4-phenylbutanoic acid
SMILESC=C(C(=O)O)C(Cl)Cc1ccccc1
InChIInChI=1S/C11H11ClO2/c1-8(11(13)14)10(12)7-9-5-3-2-4-6-9/h2-6,10H,1,7H2,(H,13,14)
InChIKeyUEMUYWLIRDSAAT-UHFFFAOYSA-N
MW210.66 g/mol
LogP2.48
Rot. Bonds4

About 3-chloro-2-methylidene-4-phenylbutanoic acid

3-chloro-2-methylidene-4-phenylbutanoic acid (PubChem CID 23372429) has the molecular formula C11H11ClO2 and a molecular weight of 210.66 g/mol. Its IUPAC name is 3-chloro-2-methylidene-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-chloro-2-methylidene-4-phenylbutanoic acid
PubChem CID23372429
Molecular FormulaC11H11ClO2
Molecular Weight210.66 g/mol
Exact Mass210.04
IUPAC Name3-chloro-2-methylidene-4-phenylbutanoic acid
SMILESC=C(C(=O)O)C(Cl)Cc1ccccc1
InChIInChI=1S/C11H11ClO2/c1-8(11(13)14)10(12)7-9-5-3-2-4-6-9/h2-6,10H,1,7H2,(H,13,14)
InChIKeyUEMUYWLIRDSAAT-UHFFFAOYSA-N
XLogP2.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-oxo-4-phenylbutanoic acid
CID 165024954
(2R)-2-chloro-3-phenylpropanoic acid;hydrochloride
CID 87933101
(3S)-3-chloro-4-phenylbutan-2-one
CID 93194172
2-chloro-4,4-dimethyl-1-phenylpentan-3-one
CID 82184980
2-amino-3-benzyl-4-hydroxypent-4-enoic acid
CID 143364483
azane;methyl (2R)-2-chloro-3-phenylpropanoate
CID 135340026
3-phenyl-2-sulfanylpropanethioic S-acid
CID 87523491
(2S)-2,3-diphenylpropanoic acid
CID 737125
(2S)-2-chloro-3-phenyl-N,N-di(propan-2-yl)propanamide
CID 15533413
3-chloro-4-phenylbutanoic acid
CID 22472024
(2S)-3-phenyl-2-sulfanylpropanoic acid
CID 10154332
2-benzyl-3-methylbut-3-enoic acid
CID 57064643

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methylidene-4-phenylbutanoic acid?
The IUPAC name of 3-chloro-2-methylidene-4-phenylbutanoic acid (CID 23372429) is 3-chloro-2-methylidene-4-phenylbutanoic acid.
What is the SMILES notation for 3-chloro-2-methylidene-4-phenylbutanoic acid?
The canonical SMILES for 3-chloro-2-methylidene-4-phenylbutanoic acid is C=C(C(=O)O)C(Cl)Cc1ccccc1.
What is the InChIKey of 3-chloro-2-methylidene-4-phenylbutanoic acid?
The InChIKey is UEMUYWLIRDSAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO2/c1-8(11(13)14)10(12)7-9-5-3-2-4-6-9/h2-6,10H,1,7H2,(H,13,14).
What are the key properties of 3-chloro-2-methylidene-4-phenylbutanoic acid?
3-chloro-2-methylidene-4-phenylbutanoic acid has a molecular weight of 210.66 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methylidene-4-phenylbutanoic acid is sourced from PubChem (CID 23372429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).