2-benzoyl-4-tert-butylbenzoic acid

C18H18O3 — CID 3106283

IUPAC2-benzoyl-4-tert-butylbenzoic acid
SMILESCC(C)(C)c1ccc(C(=O)O)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C18H18O3/c1-18(2,3)13-9-10-14(17(20)21)15(11-13)16(19)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)
InChIKeyYOQDGPBVHQXIMR-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.91
Rot. Bonds3

About 2-benzoyl-4-tert-butylbenzoic acid

2-benzoyl-4-tert-butylbenzoic acid (PubChem CID 3106283) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-benzoyl-4-tert-butylbenzoic acid.

Molecular Properties

Compound Name2-benzoyl-4-tert-butylbenzoic acid
PubChem CID3106283
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name2-benzoyl-4-tert-butylbenzoic acid
SMILESCC(C)(C)c1ccc(C(=O)O)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C18H18O3/c1-18(2,3)13-9-10-14(17(20)21)15(11-13)16(19)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)
InChIKeyYOQDGPBVHQXIMR-UHFFFAOYSA-N
XLogP3.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-tert-butyl-2-(4-carboxybenzoyl)benzoic acid
CID 919103
(5-tert-butyl-2-hydroxyphenyl)-phenylmethanone
CID 517837
4-tert-butyl-2-(2-chlorobenzoyl)benzoic acid
CID 7730192
4-(3-tert-butylbenzoyl)phthalic acid
CID 174762962
4-amino-2-benzoylbenzoic acid
CID 21494601
2-benzoylbenzoic acid;hydrofluoride
CID 70485904
4-benzoyl-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid
CID 23586588
2-benzoyl-5-(4-methylbenzoyl)terephthalic acid
CID 23586512
(2-benzoyl-4-tert-butylphenyl) prop-2-enoate
CID 141437960
N-(2-benzoyl-4-tert-butyl-6-methylphenyl)benzamide
CID 175508225
4-tert-butyl-2-formylbenzoic acid
CID 170900961
[5-tert-butyl-2-(2,3,4-trimethylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone
CID 154426512

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-4-tert-butylbenzoic acid?
The IUPAC name of 2-benzoyl-4-tert-butylbenzoic acid (CID 3106283) is 2-benzoyl-4-tert-butylbenzoic acid.
What is the SMILES notation for 2-benzoyl-4-tert-butylbenzoic acid?
The canonical SMILES for 2-benzoyl-4-tert-butylbenzoic acid is CC(C)(C)c1ccc(C(=O)O)c(C(=O)c2ccccc2)c1.
What is the InChIKey of 2-benzoyl-4-tert-butylbenzoic acid?
The InChIKey is YOQDGPBVHQXIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-18(2,3)13-9-10-14(17(20)21)15(11-13)16(19)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21).
What are the key properties of 2-benzoyl-4-tert-butylbenzoic acid?
2-benzoyl-4-tert-butylbenzoic acid has a molecular weight of 282.34 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-4-tert-butylbenzoic acid is sourced from PubChem (CID 3106283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).