3-chloro-4-(3,5-dichlorophenyl)benzoic acid

C13H7Cl3O2 — CID 114879100

IUPAC3-chloro-4-(3,5-dichlorophenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2cc(Cl)cc(Cl)c2)c(Cl)c1
InChIInChI=1S/C13H7Cl3O2/c14-9-3-8(4-10(15)6-9)11-2-1-7(13(17)18)5-12(11)16/h1-6H,(H,17,18)
InChIKeyTUEYRHPQXSRRHO-UHFFFAOYSA-N
MW301.56 g/mol
LogP5.01
Rot. Bonds2

About 3-chloro-4-(3,5-dichlorophenyl)benzoic acid

3-chloro-4-(3,5-dichlorophenyl)benzoic acid (PubChem CID 114879100) has the molecular formula C13H7Cl3O2 and a molecular weight of 301.56 g/mol. Its IUPAC name is 3-chloro-4-(3,5-dichlorophenyl)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(3,5-dichlorophenyl)benzoic acid
PubChem CID114879100
Molecular FormulaC13H7Cl3O2
Molecular Weight301.56 g/mol
Exact Mass299.95
IUPAC Name3-chloro-4-(3,5-dichlorophenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2cc(Cl)cc(Cl)c2)c(Cl)c1
InChIInChI=1S/C13H7Cl3O2/c14-9-3-8(4-10(15)6-9)11-2-1-7(13(17)18)5-12(11)16/h1-6H,(H,17,18)
InChIKeyTUEYRHPQXSRRHO-UHFFFAOYSA-N
XLogP5.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.56
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-chloro-5-(2,4-dichlorophenyl)benzoic acid
CID 53227684
4-(4-carboxy-2-chlorophenyl)-3-chlorobenzoic acid;dihydrochloride
CID 67933510
3-chloro-4-[4-(trifluoromethyl)phenyl]benzoic acid
CID 79018068
4-(3-chloro-5-fluorophenyl)-3-fluorobenzoic acid
CID 53226890
3-chloro-4-(6-hydroxynaphthalen-2-yl)benzoic acid
CID 57379048
4-(2,4-dichlorophenyl)-3-fluorobenzoic acid
CID 53211306
4-(5-bromo-2-fluorophenyl)-3-chlorobenzoic acid
CID 81308229
3-(3-chloro-4-phenylphenyl)benzoic acid
CID 68550089
4-(3-chlorophenyl)-3-hydroxybenzoic acid
CID 53225819
3-chloro-4-(2,4-dimethylphenyl)benzoic acid
CID 81307407
3-chloro-4-(3-fluoro-4-methoxyphenyl)benzoic acid
CID 81308426
3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoic acid
CID 134620174

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3,5-dichlorophenyl)benzoic acid?
The IUPAC name of 3-chloro-4-(3,5-dichlorophenyl)benzoic acid (CID 114879100) is 3-chloro-4-(3,5-dichlorophenyl)benzoic acid.
What is the SMILES notation for 3-chloro-4-(3,5-dichlorophenyl)benzoic acid?
The canonical SMILES for 3-chloro-4-(3,5-dichlorophenyl)benzoic acid is O=C(O)c1ccc(-c2cc(Cl)cc(Cl)c2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(3,5-dichlorophenyl)benzoic acid?
The InChIKey is TUEYRHPQXSRRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3O2/c14-9-3-8(4-10(15)6-9)11-2-1-7(13(17)18)5-12(11)16/h1-6H,(H,17,18).
What are the key properties of 3-chloro-4-(3,5-dichlorophenyl)benzoic acid?
3-chloro-4-(3,5-dichlorophenyl)benzoic acid has a molecular weight of 301.56 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3,5-dichlorophenyl)benzoic acid is sourced from PubChem (CID 114879100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).