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

C19H18O5 — CID 919103

IUPAC4-tert-butyl-2-(4-carboxybenzoyl)benzoic acid
SMILESCC(C)(C)c1ccc(C(=O)O)c(C(=O)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C19H18O5/c1-19(2,3)13-8-9-14(18(23)24)15(10-13)16(20)11-4-6-12(7-5-11)17(21)22/h4-10H,1-3H3,(H,21,22)(H,23,24)
InChIKeyGCUANIUMINABNX-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.61
Rot. Bonds4

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

4-tert-butyl-2-(4-carboxybenzoyl)benzoic acid (PubChem CID 919103) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is 4-tert-butyl-2-(4-carboxybenzoyl)benzoic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(4-carboxybenzoyl)benzoic acid
PubChem CID919103
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name4-tert-butyl-2-(4-carboxybenzoyl)benzoic acid
SMILESCC(C)(C)c1ccc(C(=O)O)c(C(=O)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C19H18O5/c1-19(2,3)13-8-9-14(18(23)24)15(10-13)16(20)11-4-6-12(7-5-11)17(21)22/h4-10H,1-3H3,(H,21,22)(H,23,24)
InChIKeyGCUANIUMINABNX-UHFFFAOYSA-N
XLogP3.61
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzoyl-4-tert-butylbenzoic acid
CID 3106283
4-tert-butyl-2-(2-chlorobenzoyl)benzoic acid
CID 7730192
4-(3-tert-butylbenzoyl)phthalic acid
CID 174762962
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
4-tert-butylbenzoic acid;copper
CID 67780260
(5-tert-butyl-2-hydroxyphenyl)-phenylmethanone
CID 517837
(4-tert-butylphenyl)-(2,4-dimethylphenyl)methanone
CID 43337773
5-tert-butyl-2-(carboxymethyl)benzoic acid
CID 58860391
CID 175176965
CID 175176965
4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid
CID 67542151
4-tert-butyl-2-formylbenzoic acid
CID 170900961

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(4-carboxybenzoyl)benzoic acid?
The IUPAC name of 4-tert-butyl-2-(4-carboxybenzoyl)benzoic acid (CID 919103) is 4-tert-butyl-2-(4-carboxybenzoyl)benzoic acid.
What is the SMILES notation for 4-tert-butyl-2-(4-carboxybenzoyl)benzoic acid?
The canonical SMILES for 4-tert-butyl-2-(4-carboxybenzoyl)benzoic acid is CC(C)(C)c1ccc(C(=O)O)c(C(=O)c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-tert-butyl-2-(4-carboxybenzoyl)benzoic acid?
The InChIKey is GCUANIUMINABNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5/c1-19(2,3)13-8-9-14(18(23)24)15(10-13)16(20)11-4-6-12(7-5-11)17(21)22/h4-10H,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 4-tert-butyl-2-(4-carboxybenzoyl)benzoic acid?
4-tert-butyl-2-(4-carboxybenzoyl)benzoic acid has a molecular weight of 326.35 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(4-carboxybenzoyl)benzoic acid is sourced from PubChem (CID 919103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).