4-chloro-2-(3,4,5-trichlorophenyl)benzoic acid

C13H6Cl4O2 — CID 134629032

IUPAC4-chloro-2-(3,4,5-trichlorophenyl)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1-c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C13H6Cl4O2/c14-7-1-2-8(13(18)19)9(5-7)6-3-10(15)12(17)11(16)4-6/h1-5H,(H,18,19)
InChIKeyOLOURRVILJCOOW-UHFFFAOYSA-N
MW336.00 g/mol
LogP5.67
Rot. Bonds2

About 4-chloro-2-(3,4,5-trichlorophenyl)benzoic acid

4-chloro-2-(3,4,5-trichlorophenyl)benzoic acid (PubChem CID 134629032) has the molecular formula C13H6Cl4O2 and a molecular weight of 336.00 g/mol. Its IUPAC name is 4-chloro-2-(3,4,5-trichlorophenyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(3,4,5-trichlorophenyl)benzoic acid
PubChem CID134629032
Molecular FormulaC13H6Cl4O2
Molecular Weight336.00 g/mol
Exact Mass333.91
IUPAC Name4-chloro-2-(3,4,5-trichlorophenyl)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1-c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C13H6Cl4O2/c14-7-1-2-8(13(18)19)9(5-7)6-3-10(15)12(17)11(16)4-6/h1-5H,(H,18,19)
InChIKeyOLOURRVILJCOOW-UHFFFAOYSA-N
XLogP5.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.00
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(3-chloro-4-fluorophenyl)benzoic acid
CID 53226934
4-chloro-2-phenylbenzoic acid
CID 11424784
2-chloro-4-(2,5-dichlorophenyl)benzoic acid
CID 53227705
4-chloro-2-[4-(hydroxymethyl)phenyl]benzoic acid
CID 53225386
4-chloro-2-(3-hydroxyphenyl)benzoic acid
CID 53224976
4-chloro-2-(4-chloro-2-methylphenyl)benzoic acid
CID 53226756
4-chloro-2-(4-nitrophenyl)benzoic acid
CID 175503510
5-chloro-2-(2,5-dichlorophenyl)benzoic acid
CID 39233778
4-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]benzoic acid
CID 53228331
4-(2,5-dichlorophenyl)-2-fluorobenzoic acid
CID 53211133
4-(2,4-dichlorophenyl)-2-hydroxybenzoic acid
CID 53227675
4-chloro-2-(4-cyclobutylphenyl)benzoic acid
CID 107989871

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,4,5-trichlorophenyl)benzoic acid?
The IUPAC name of 4-chloro-2-(3,4,5-trichlorophenyl)benzoic acid (CID 134629032) is 4-chloro-2-(3,4,5-trichlorophenyl)benzoic acid.
What is the SMILES notation for 4-chloro-2-(3,4,5-trichlorophenyl)benzoic acid?
The canonical SMILES for 4-chloro-2-(3,4,5-trichlorophenyl)benzoic acid is O=C(O)c1ccc(Cl)cc1-c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 4-chloro-2-(3,4,5-trichlorophenyl)benzoic acid?
The InChIKey is OLOURRVILJCOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl4O2/c14-7-1-2-8(13(18)19)9(5-7)6-3-10(15)12(17)11(16)4-6/h1-5H,(H,18,19).
What are the key properties of 4-chloro-2-(3,4,5-trichlorophenyl)benzoic acid?
4-chloro-2-(3,4,5-trichlorophenyl)benzoic acid has a molecular weight of 336.00 g/mol, XLogP of 5.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,4,5-trichlorophenyl)benzoic acid is sourced from PubChem (CID 134629032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).