4-[2-(4-carboxy-2,3-dimethylbenzoyl)benzoyl]-2,3-dimethylbenzoic acid

C26H22O6 — CID 141342382

IUPAC4-[2-(4-carboxy-2,3-dimethylbenzoyl)benzoyl]-2,3-dimethylbenzoic acid
SMILESCc1c(C(=O)O)ccc(C(=O)c2ccccc2C(=O)c2ccc(C(=O)O)c(C)c2C)c1C
InChIInChI=1S/C26H22O6/c1-13-15(3)19(25(29)30)11-9-17(13)23(27)21-7-5-6-8-22(21)24(28)18-10-12-20(26(31)32)16(4)14(18)2/h5-12H,1-4H3,(H,29,30)(H,31,32)
InChIKeySPXKRENQAPTRQK-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.78
Rot. Bonds6

About 4-[2-(4-carboxy-2,3-dimethylbenzoyl)benzoyl]-2,3-dimethylbenzoic acid

4-[2-(4-carboxy-2,3-dimethylbenzoyl)benzoyl]-2,3-dimethylbenzoic acid (PubChem CID 141342382) has the molecular formula C26H22O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is 4-[2-(4-carboxy-2,3-dimethylbenzoyl)benzoyl]-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[2-(4-carboxy-2,3-dimethylbenzoyl)benzoyl]-2,3-dimethylbenzoic acid
PubChem CID141342382
Molecular FormulaC26H22O6
Molecular Weight430.46 g/mol
Exact Mass430.14
IUPAC Name4-[2-(4-carboxy-2,3-dimethylbenzoyl)benzoyl]-2,3-dimethylbenzoic acid
SMILESCc1c(C(=O)O)ccc(C(=O)c2ccccc2C(=O)c2ccc(C(=O)O)c(C)c2C)c1C
InChIInChI=1S/C26H22O6/c1-13-15(3)19(25(29)30)11-9-17(13)23(27)21-7-5-6-8-22(21)24(28)18-10-12-20(26(31)32)16(4)14(18)2/h5-12H,1-4H3,(H,29,30)(H,31,32)
InChIKeySPXKRENQAPTRQK-UHFFFAOYSA-N
XLogP4.78
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dimethylterephthalic acid
CID 158313107
2-(2,4-dihydroxy-3-methylbenzoyl)benzoic acid
CID 21083111
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
[2-(2-methylbenzoyl)phenyl]-(2-methylphenyl)methanone
CID 15597717
phthalic acid;toluene
CID 174855044
2-(2-aminobenzoyl)-5-methylbenzoic acid
CID 83381345
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
2-methylbenzene-1,3-dicarboxylic acid;(4-methylphenyl)-phenylmethanone
CID 174815281
4-(2-carboxybenzoyl)benzene-1,3-dicarboxylic acid
CID 143439046
cyclobutanone;2-methylbenzene-1,3-dicarboxylic acid
CID 174422284
2-(5-fluoro-2,4-dihydroxy-3-methylbenzoyl)benzoic acid
CID 22223346

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-carboxy-2,3-dimethylbenzoyl)benzoyl]-2,3-dimethylbenzoic acid?
The IUPAC name of 4-[2-(4-carboxy-2,3-dimethylbenzoyl)benzoyl]-2,3-dimethylbenzoic acid (CID 141342382) is 4-[2-(4-carboxy-2,3-dimethylbenzoyl)benzoyl]-2,3-dimethylbenzoic acid.
What is the SMILES notation for 4-[2-(4-carboxy-2,3-dimethylbenzoyl)benzoyl]-2,3-dimethylbenzoic acid?
The canonical SMILES for 4-[2-(4-carboxy-2,3-dimethylbenzoyl)benzoyl]-2,3-dimethylbenzoic acid is Cc1c(C(=O)O)ccc(C(=O)c2ccccc2C(=O)c2ccc(C(=O)O)c(C)c2C)c1C.
What is the InChIKey of 4-[2-(4-carboxy-2,3-dimethylbenzoyl)benzoyl]-2,3-dimethylbenzoic acid?
The InChIKey is SPXKRENQAPTRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O6/c1-13-15(3)19(25(29)30)11-9-17(13)23(27)21-7-5-6-8-22(21)24(28)18-10-12-20(26(31)32)16(4)14(18)2/h5-12H,1-4H3,(H,29,30)(H,31,32).
What are the key properties of 4-[2-(4-carboxy-2,3-dimethylbenzoyl)benzoyl]-2,3-dimethylbenzoic acid?
4-[2-(4-carboxy-2,3-dimethylbenzoyl)benzoyl]-2,3-dimethylbenzoic acid has a molecular weight of 430.46 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-carboxy-2,3-dimethylbenzoyl)benzoyl]-2,3-dimethylbenzoic acid is sourced from PubChem (CID 141342382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).