2-[(4-chlorophenyl)methylidene]pentanoic acid

C12H13ClO2 — CID 3248442

IUPAC2-[(4-chlorophenyl)methylidene]pentanoic acid
SMILESCCCC(=Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H13ClO2/c1-2-3-10(12(14)15)8-9-4-6-11(13)7-5-9/h4-8H,2-3H2,1H3,(H,14,15)
InChIKeyVAJBWUCNVWZFHF-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.61
Rot. Bonds4

About 2-[(4-chlorophenyl)methylidene]pentanoic acid

2-[(4-chlorophenyl)methylidene]pentanoic acid (PubChem CID 3248442) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylidene]pentanoic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylidene]pentanoic acid
PubChem CID3248442
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name2-[(4-chlorophenyl)methylidene]pentanoic acid
SMILESCCCC(=Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H13ClO2/c1-2-3-10(12(14)15)8-9-4-6-11(13)7-5-9/h4-8H,2-3H2,1H3,(H,14,15)
InChIKeyVAJBWUCNVWZFHF-UHFFFAOYSA-N
XLogP3.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.61
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-[(4-chlorophenyl)methylidene]pentanedioic acid
CID 82159773
(2E)-2-[(4-chlorophenyl)methylidene]-10-trichlorosilyldecanoic acid
CID 142687913
(2E)-2-benzylidenehexanoic acid
CID 5354388
(2E)-2-benzylideneheptanoic acid
CID 14318164
(Z)-3-(chloromethyl)-4-(4-chlorophenyl)but-3-en-2-one
CID 11458843
(E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane
CID 156638476
2-[(4-chlorophenyl)methylidene]-1-(4-methylphenyl)heptan-1-one
CID 162351581
2-[(4-methoxyphenyl)methylidene]octanoic acid
CID 67426612
(2E)-2-[(4-propan-2-ylphenyl)methylidene]pentanedioic acid
CID 94770615
ethyl 2-[(4-chlorophenyl)methylidene]butanoate
CID 67451347
3-(4-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid
CID 66935047
(E)-3-(4-chlorophenyl)-2-[(2-formyl-3-methylindol-1-yl)methyl]prop-2-enoic acid
CID 162409789

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylidene]pentanoic acid?
The IUPAC name of 2-[(4-chlorophenyl)methylidene]pentanoic acid (CID 3248442) is 2-[(4-chlorophenyl)methylidene]pentanoic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methylidene]pentanoic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methylidene]pentanoic acid is CCCC(=Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[(4-chlorophenyl)methylidene]pentanoic acid?
The InChIKey is VAJBWUCNVWZFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-2-3-10(12(14)15)8-9-4-6-11(13)7-5-9/h4-8H,2-3H2,1H3,(H,14,15).
What are the key properties of 2-[(4-chlorophenyl)methylidene]pentanoic acid?
2-[(4-chlorophenyl)methylidene]pentanoic acid has a molecular weight of 224.69 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylidene]pentanoic acid is sourced from PubChem (CID 3248442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).