4-(3-chloroprop-1-enyl)benzoic acid

C10H9ClO2 — CID 169477180

IUPAC4-(3-chloroprop-1-enyl)benzoic acid
SMILESO=C(O)c1ccc(C=CCCl)cc1
InChIInChI=1S/C10H9ClO2/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-6H,7H2,(H,12,13)
InChIKeyQFXARHJAIVHXTN-UHFFFAOYSA-N
MW196.63 g/mol
LogP2.64
Rot. Bonds3

About 4-(3-chloroprop-1-enyl)benzoic acid

4-(3-chloroprop-1-enyl)benzoic acid (PubChem CID 169477180) has the molecular formula C10H9ClO2 and a molecular weight of 196.63 g/mol. Its IUPAC name is 4-(3-chloroprop-1-enyl)benzoic acid.

Molecular Properties

Compound Name4-(3-chloroprop-1-enyl)benzoic acid
PubChem CID169477180
Molecular FormulaC10H9ClO2
Molecular Weight196.63 g/mol
Exact Mass196.03
IUPAC Name4-(3-chloroprop-1-enyl)benzoic acid
SMILESO=C(O)c1ccc(C=CCCl)cc1
InChIInChI=1S/C10H9ClO2/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-6H,7H2,(H,12,13)
InChIKeyQFXARHJAIVHXTN-UHFFFAOYSA-N
XLogP2.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.63
LogP ≤ 52.64
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

1-[4-(3-chloroprop-1-enyl)phenyl]-2,2,2-trifluoroethanone
CID 169478110
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
2-[4-(3-chloroprop-1-enyl)phenyl]-2-methylpropanoic acid
CID 169478108
4-[(1E,3E)-4-(4-carboxyphenyl)buta-1,3-dienyl]benzoic acid
CID 20519037
5-(3-chloroprop-1-enyl)pyridine-3-carboxylic acid
CID 169477397
5-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid
CID 169477398
4-chloro-3-(3-chloroprop-1-enyl)benzoic acid
CID 169477547
4-[(Z)-prop-1-enyl]benzoic acid
CID 70130780
4-[(E)-non-1-enyl]benzoic acid
CID 19834795
[(E)-3-chloroprop-1-enyl]benzene;hydron
CID 174539817
ethyl 4-[4-(3-chloroprop-1-enyl)phenyl]-4-oxobutanoate
CID 169478270
4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroprop-1-enyl)benzoic acid?
The IUPAC name of 4-(3-chloroprop-1-enyl)benzoic acid (CID 169477180) is 4-(3-chloroprop-1-enyl)benzoic acid.
What is the SMILES notation for 4-(3-chloroprop-1-enyl)benzoic acid?
The canonical SMILES for 4-(3-chloroprop-1-enyl)benzoic acid is O=C(O)c1ccc(C=CCCl)cc1.
What is the InChIKey of 4-(3-chloroprop-1-enyl)benzoic acid?
The InChIKey is QFXARHJAIVHXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO2/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-6H,7H2,(H,12,13).
What are the key properties of 4-(3-chloroprop-1-enyl)benzoic acid?
4-(3-chloroprop-1-enyl)benzoic acid has a molecular weight of 196.63 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroprop-1-enyl)benzoic acid is sourced from PubChem (CID 169477180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).