2-chloro-5-(2,4,6-trimethylphenyl)benzoic acid

C16H15ClO2 — CID 54912541

IUPAC2-chloro-5-(2,4,6-trimethylphenyl)benzoic acid
SMILESCc1cc(C)c(-c2ccc(Cl)c(C(=O)O)c2)c(C)c1
InChIInChI=1S/C16H15ClO2/c1-9-6-10(2)15(11(3)7-9)12-4-5-14(17)13(8-12)16(18)19/h4-8H,1-3H3,(H,18,19)
InChIKeySTZPWNLBZVOROV-UHFFFAOYSA-N
MW274.75 g/mol
LogP4.63
Rot. Bonds2

About 2-chloro-5-(2,4,6-trimethylphenyl)benzoic acid

2-chloro-5-(2,4,6-trimethylphenyl)benzoic acid (PubChem CID 54912541) has the molecular formula C16H15ClO2 and a molecular weight of 274.75 g/mol. Its IUPAC name is 2-chloro-5-(2,4,6-trimethylphenyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(2,4,6-trimethylphenyl)benzoic acid
PubChem CID54912541
Molecular FormulaC16H15ClO2
Molecular Weight274.75 g/mol
Exact Mass274.08
IUPAC Name2-chloro-5-(2,4,6-trimethylphenyl)benzoic acid
SMILESCc1cc(C)c(-c2ccc(Cl)c(C(=O)O)c2)c(C)c1
InChIInChI=1S/C16H15ClO2/c1-9-6-10(2)15(11(3)7-9)12-4-5-14(17)13(8-12)16(18)19/h4-8H,1-3H3,(H,18,19)
InChIKeySTZPWNLBZVOROV-UHFFFAOYSA-N
XLogP4.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4'-Chlorobenzoyl)benzoic acid
CID 66564
3-Chloro-2-methylbenzoic acid
CID 82010
2-Methyl-[1,1'-biphenyl]-3-carboxylic acid
CID 17850713
5-Chloro-2-methylbenzoic acid
CID 82009
2-Chloro-3-methylbenzoic acid
CID 139879
4-Chloro-2-methylbenzoic acid
CID 348269
3-Chloro-4-methylbenzoic Acid
CID 78840
2-Chloro-6-methylbenzoic acid
CID 88870
2'-Chloro-alpha-methylene-gamma-oxo(1,1'-biphenyl)-4-butanoic acid
CID 42667
4-Biphenylcarboxylic acid, 4'-chloro-
CID 616002
Methyl 2-(4-chlorophenyl)benzoate
CID 1394484
2-(4-Methylbenzyl)benzoic acid
CID 220989

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(2,4,6-trimethylphenyl)benzoic acid?
The IUPAC name of 2-chloro-5-(2,4,6-trimethylphenyl)benzoic acid (CID 54912541) is 2-chloro-5-(2,4,6-trimethylphenyl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(2,4,6-trimethylphenyl)benzoic acid?
The canonical SMILES for 2-chloro-5-(2,4,6-trimethylphenyl)benzoic acid is Cc1cc(C)c(-c2ccc(Cl)c(C(=O)O)c2)c(C)c1.
What is the InChIKey of 2-chloro-5-(2,4,6-trimethylphenyl)benzoic acid?
The InChIKey is STZPWNLBZVOROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO2/c1-9-6-10(2)15(11(3)7-9)12-4-5-14(17)13(8-12)16(18)19/h4-8H,1-3H3,(H,18,19).
What are the key properties of 2-chloro-5-(2,4,6-trimethylphenyl)benzoic acid?
2-chloro-5-(2,4,6-trimethylphenyl)benzoic acid has a molecular weight of 274.75 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(2,4,6-trimethylphenyl)benzoic acid is sourced from PubChem (CID 54912541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).