4-tert-butyl-2-(2-chlorobenzoyl)benzoic acid

C18H17ClO3 — CID 7730192

IUPAC4-tert-butyl-2-(2-chlorobenzoyl)benzoic acid
SMILESCC(C)(C)c1ccc(C(=O)O)c(C(=O)c2ccccc2Cl)c1
InChIInChI=1S/C18H17ClO3/c1-18(2,3)11-8-9-12(17(21)22)14(10-11)16(20)13-6-4-5-7-15(13)19/h4-10H,1-3H3,(H,21,22)
InChIKeyHZMAUKAJIPCMIW-UHFFFAOYSA-N
MW316.78 g/mol
LogP4.57
Rot. Bonds3

About 4-tert-butyl-2-(2-chlorobenzoyl)benzoic acid

4-tert-butyl-2-(2-chlorobenzoyl)benzoic acid (PubChem CID 7730192) has the molecular formula C18H17ClO3 and a molecular weight of 316.78 g/mol. Its IUPAC name is 4-tert-butyl-2-(2-chlorobenzoyl)benzoic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(2-chlorobenzoyl)benzoic acid
PubChem CID7730192
Molecular FormulaC18H17ClO3
Molecular Weight316.78 g/mol
Exact Mass316.09
IUPAC Name4-tert-butyl-2-(2-chlorobenzoyl)benzoic acid
SMILESCC(C)(C)c1ccc(C(=O)O)c(C(=O)c2ccccc2Cl)c1
InChIInChI=1S/C18H17ClO3/c1-18(2,3)11-8-9-12(17(21)22)14(10-11)16(20)13-6-4-5-7-15(13)19/h4-10H,1-3H3,(H,21,22)
InChIKeyHZMAUKAJIPCMIW-UHFFFAOYSA-N
XLogP4.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzoyl-4-tert-butylbenzoic acid
CID 3106283
4-tert-butyl-2-(4-carboxybenzoyl)benzoic acid
CID 919103
(2-tert-butylphenyl)-(2-chlorophenyl)methanone
CID 14145194
2-(3-chloro-2-hydroxybenzoyl)benzoic acid
CID 15932724
4-(2-carboxybenzoyl)benzene-1,3-dicarboxylic acid
CID 143439046
3-chloro-2-(2-fluoropropan-2-yl)benzoic acid
CID 84682261
4-(3-tert-butylbenzoyl)phthalic acid
CID 174762962
4-tert-butyl-2-(2-methylphenyl)benzoic acid
CID 20627859
(4-tert-butyl-2-hydroxyphenyl)-(2-tert-butylphenyl)methanone
CID 130471484
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
barium(2+);hydride;phthalic acid
CID 173000011
5-tert-butyl-2-(carboxymethyl)benzoic acid
CID 58860391

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2-chlorobenzoyl)benzoic acid?
The IUPAC name of 4-tert-butyl-2-(2-chlorobenzoyl)benzoic acid (CID 7730192) is 4-tert-butyl-2-(2-chlorobenzoyl)benzoic acid.
What is the SMILES notation for 4-tert-butyl-2-(2-chlorobenzoyl)benzoic acid?
The canonical SMILES for 4-tert-butyl-2-(2-chlorobenzoyl)benzoic acid is CC(C)(C)c1ccc(C(=O)O)c(C(=O)c2ccccc2Cl)c1.
What is the InChIKey of 4-tert-butyl-2-(2-chlorobenzoyl)benzoic acid?
The InChIKey is HZMAUKAJIPCMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO3/c1-18(2,3)11-8-9-12(17(21)22)14(10-11)16(20)13-6-4-5-7-15(13)19/h4-10H,1-3H3,(H,21,22).
What are the key properties of 4-tert-butyl-2-(2-chlorobenzoyl)benzoic acid?
4-tert-butyl-2-(2-chlorobenzoyl)benzoic acid has a molecular weight of 316.78 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2-chlorobenzoyl)benzoic acid is sourced from PubChem (CID 7730192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).