2-[(2-chlorophenyl)methylidene]butanoic acid

C11H11ClO2 — CID 54425924

IUPAC2-[(2-chlorophenyl)methylidene]butanoic acid
SMILESCCC(=Cc1ccccc1Cl)C(=O)O
InChIInChI=1S/C11H11ClO2/c1-2-8(11(13)14)7-9-5-3-4-6-10(9)12/h3-7H,2H2,1H3,(H,13,14)
InChIKeyWEBKVZBYZIEJFM-UHFFFAOYSA-N
MW210.66 g/mol
LogP3.22
Rot. Bonds3

About 2-[(2-chlorophenyl)methylidene]butanoic acid

2-[(2-chlorophenyl)methylidene]butanoic acid (PubChem CID 54425924) has the molecular formula C11H11ClO2 and a molecular weight of 210.66 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylidene]butanoic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylidene]butanoic acid
PubChem CID54425924
Molecular FormulaC11H11ClO2
Molecular Weight210.66 g/mol
Exact Mass210.04
IUPAC Name2-[(2-chlorophenyl)methylidene]butanoic acid
SMILESCCC(=Cc1ccccc1Cl)C(=O)O
InChIInChI=1S/C11H11ClO2/c1-2-8(11(13)14)7-9-5-3-4-6-10(9)12/h3-7H,2H2,1H3,(H,13,14)
InChIKeyWEBKVZBYZIEJFM-UHFFFAOYSA-N
XLogP3.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(2,6-dichlorophenyl)methylidene]butanoic acid
CID 90018909
(Z)-3-(2-chlorophenyl)-2-sulfanylprop-2-enoic acid
CID 708632
2-[[2-(methoxymethoxy)phenyl]methylidene]butanoic acid
CID 77271296
(E)-N-[(2S)-butan-2-yl]-3-(2-chlorophenyl)-2-phenylprop-2-enamide
CID 807795
ethyl (Z)-2-chloro-3-(2-chlorophenyl)prop-2-enoate
CID 13428145
(E)-3-(2-chlorophenyl)-N-[(2S)-3-methylbutan-2-yl]-2-phenylprop-2-enamide
CID 100561841
ethyl (Z)-3-(2-chlorophenyl)-2-fluoroprop-2-enoate
CID 101333146
2-(2,1-benzothiazol-4-ylmethylidene)butanoic acid
CID 66720662
1-chloro-2-(2,2-dichloroethenyl)benzene
CID 11298721
(Z)-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-ethylbut-2-enoic acid
CID 103260195
(E)-3-(2-chlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 43244503
(Z)-3-(2-chlorophenyl)-2-methylprop-2-enenitrile
CID 101360500

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylidene]butanoic acid?
The IUPAC name of 2-[(2-chlorophenyl)methylidene]butanoic acid (CID 54425924) is 2-[(2-chlorophenyl)methylidene]butanoic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methylidene]butanoic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methylidene]butanoic acid is CCC(=Cc1ccccc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chlorophenyl)methylidene]butanoic acid?
The InChIKey is WEBKVZBYZIEJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO2/c1-2-8(11(13)14)7-9-5-3-4-6-10(9)12/h3-7H,2H2,1H3,(H,13,14).
What are the key properties of 2-[(2-chlorophenyl)methylidene]butanoic acid?
2-[(2-chlorophenyl)methylidene]butanoic acid has a molecular weight of 210.66 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylidene]butanoic acid is sourced from PubChem (CID 54425924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).