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

C10H8Cl2O2 — CID 169477547

IUPAC4-chloro-3-(3-chloroprop-1-enyl)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(C=CCCl)c1
InChIInChI=1S/C10H8Cl2O2/c11-5-1-2-7-6-8(10(13)14)3-4-9(7)12/h1-4,6H,5H2,(H,13,14)
InChIKeyMGJJXSHSNAHNBO-UHFFFAOYSA-N
MW231.08 g/mol
LogP3.29
Rot. Bonds3

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

4-chloro-3-(3-chloroprop-1-enyl)benzoic acid (PubChem CID 169477547) has the molecular formula C10H8Cl2O2 and a molecular weight of 231.08 g/mol. Its IUPAC name is 4-chloro-3-(3-chloroprop-1-enyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(3-chloroprop-1-enyl)benzoic acid
PubChem CID169477547
Molecular FormulaC10H8Cl2O2
Molecular Weight231.08 g/mol
Exact Mass229.99
IUPAC Name4-chloro-3-(3-chloroprop-1-enyl)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(C=CCCl)c1
InChIInChI=1S/C10H8Cl2O2/c11-5-1-2-7-6-8(10(13)14)3-4-9(7)12/h1-4,6H,5H2,(H,13,14)
InChIKeyMGJJXSHSNAHNBO-UHFFFAOYSA-N
XLogP3.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.08
LogP ≤ 53.29
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-dichloro-2-(3-chloroprop-1-enyl)benzene
CID 169476910
4-(3-chloroprop-1-enyl)benzoic acid
CID 169477180
1-[3-(3-chloroprop-1-enyl)-4-methylphenyl]ethanone
CID 169477614
4-chloro-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169469792
methyl 3-(3-chloroprop-1-enyl)-4-methoxybenzoate
CID 169478133
4-chloro-3-(3-chloroprop-1-enyl)benzonitrile
CID 169477329
4-chloro-3-ethylbenzoic acid
CID 21412279
3-methyl-4-(4-oxobut-1-enyl)benzoic acid
CID 170482131
3-(3-aminoprop-1-enyl)-4-methylbenzoic acid
CID 169463798
4-chloro-3-fluorobenzoic acid
CID 2736536
2-(4-sulfanylbut-1-enyl)terephthalic acid
CID 170479147
3-(4-bromobut-1-enyl)-4-hydroxybenzoic acid
CID 170497766

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-chloroprop-1-enyl)benzoic acid?
The IUPAC name of 4-chloro-3-(3-chloroprop-1-enyl)benzoic acid (CID 169477547) is 4-chloro-3-(3-chloroprop-1-enyl)benzoic acid.
What is the SMILES notation for 4-chloro-3-(3-chloroprop-1-enyl)benzoic acid?
The canonical SMILES for 4-chloro-3-(3-chloroprop-1-enyl)benzoic acid is O=C(O)c1ccc(Cl)c(C=CCCl)c1.
What is the InChIKey of 4-chloro-3-(3-chloroprop-1-enyl)benzoic acid?
The InChIKey is MGJJXSHSNAHNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2O2/c11-5-1-2-7-6-8(10(13)14)3-4-9(7)12/h1-4,6H,5H2,(H,13,14).
What are the key properties of 4-chloro-3-(3-chloroprop-1-enyl)benzoic acid?
4-chloro-3-(3-chloroprop-1-enyl)benzoic acid has a molecular weight of 231.08 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-chloroprop-1-enyl)benzoic acid is sourced from PubChem (CID 169477547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).