3-[(2-chlorophenyl)methyl]but-3-enoic acid

C11H11ClO2 — CID 117268936

IUPAC3-[(2-chlorophenyl)methyl]but-3-enoic acid
SMILESC=C(CC(=O)O)Cc1ccccc1Cl
InChIInChI=1S/C11H11ClO2/c1-8(7-11(13)14)6-9-4-2-3-5-10(9)12/h2-5H,1,6-7H2,(H,13,14)
InChIKeyTZFJDQVOBZRDJG-UHFFFAOYSA-N
MW210.66 g/mol
LogP2.91
Rot. Bonds4

About 3-[(2-chlorophenyl)methyl]but-3-enoic acid

3-[(2-chlorophenyl)methyl]but-3-enoic acid (PubChem CID 117268936) has the molecular formula C11H11ClO2 and a molecular weight of 210.66 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]but-3-enoic acid.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]but-3-enoic acid
PubChem CID117268936
Molecular FormulaC11H11ClO2
Molecular Weight210.66 g/mol
Exact Mass210.04
IUPAC Name3-[(2-chlorophenyl)methyl]but-3-enoic acid
SMILESC=C(CC(=O)O)Cc1ccccc1Cl
InChIInChI=1S/C11H11ClO2/c1-8(7-11(13)14)6-9-4-2-3-5-10(9)12/h2-5H,1,6-7H2,(H,13,14)
InChIKeyTZFJDQVOBZRDJG-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid
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2-[2-[(2,6-dichloroanilino)methyl]phenyl]acetic acid
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N-benzyl-N'-[(2-chlorophenyl)methyl]propanediamide
CID 108945203
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate
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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]but-3-enoic acid?
The IUPAC name of 3-[(2-chlorophenyl)methyl]but-3-enoic acid (CID 117268936) is 3-[(2-chlorophenyl)methyl]but-3-enoic acid.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]but-3-enoic acid?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]but-3-enoic acid is C=C(CC(=O)O)Cc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]but-3-enoic acid?
The InChIKey is TZFJDQVOBZRDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO2/c1-8(7-11(13)14)6-9-4-2-3-5-10(9)12/h2-5H,1,6-7H2,(H,13,14).
What are the key properties of 3-[(2-chlorophenyl)methyl]but-3-enoic acid?
3-[(2-chlorophenyl)methyl]but-3-enoic acid has a molecular weight of 210.66 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]but-3-enoic acid is sourced from PubChem (CID 117268936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).