4-(4-butan-2-ylbenzoyl)-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid

C27H24O6 — CID 23586554

IUPAC4-(4-butan-2-ylbenzoyl)-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid
SMILESCCC(C)c1ccc(C(=O)c2cc(C(=O)c3ccc(C)cc3)c(C(=O)O)cc2C(=O)O)cc1
InChIInChI=1S/C27H24O6/c1-4-16(3)17-9-11-19(12-10-17)25(29)21-13-20(22(26(30)31)14-23(21)27(32)33)24(28)18-7-5-15(2)6-8-18/h5-14,16H,4H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyFVKLIJSGAQXYMS-UHFFFAOYSA-N
MW444.48 g/mol
LogP5.37
Rot. Bonds8

About 4-(4-butan-2-ylbenzoyl)-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid

4-(4-butan-2-ylbenzoyl)-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid (PubChem CID 23586554) has the molecular formula C27H24O6 and a molecular weight of 444.48 g/mol. Its IUPAC name is 4-(4-butan-2-ylbenzoyl)-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(4-butan-2-ylbenzoyl)-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid
PubChem CID23586554
Molecular FormulaC27H24O6
Molecular Weight444.48 g/mol
Exact Mass444.16
IUPAC Name4-(4-butan-2-ylbenzoyl)-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid
SMILESCCC(C)c1ccc(C(=O)c2cc(C(=O)c3ccc(C)cc3)c(C(=O)O)cc2C(=O)O)cc1
InChIInChI=1S/C27H24O6/c1-4-16(3)17-9-11-19(12-10-17)25(29)21-13-20(22(26(30)31)14-23(21)27(32)33)24(28)18-7-5-15(2)6-8-18/h5-14,16H,4H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyFVKLIJSGAQXYMS-UHFFFAOYSA-N
XLogP5.37
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzoyl-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid
CID 23586588
2-benzoyl-5-(4-methylbenzoyl)terephthalic acid
CID 23586512
(4-butan-2-ylphenyl)-(2,4,6-trimethylphenyl)methanone
CID 43337814
(4-butan-2-ylphenyl)-(2-methylfuran-3-yl)methanone
CID 43462697
3-(4-butan-2-ylphenyl)-4-methylbenzoic acid
CID 81476320
(4-butan-2-ylphenyl)-[4-(methylamino)phenyl]methanone
CID 116917421
5-(4-butan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82089274
(4-butan-2-ylphenyl)-(4-chloro-2,5-difluorophenyl)methanone
CID 82772598
(5-bromo-2-fluorophenyl)-(4-butan-2-ylphenyl)methanone
CID 43337782
4-butan-2-yl-2-hydroxybenzoic acid
CID 54169876
1-butan-2-yl-4-methylbenzene;molecular hydrogen;propane
CID 144517328
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2078940

Frequently Asked Questions

What is the IUPAC name of 4-(4-butan-2-ylbenzoyl)-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-(4-butan-2-ylbenzoyl)-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid (CID 23586554) is 4-(4-butan-2-ylbenzoyl)-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(4-butan-2-ylbenzoyl)-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(4-butan-2-ylbenzoyl)-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid is CCC(C)c1ccc(C(=O)c2cc(C(=O)c3ccc(C)cc3)c(C(=O)O)cc2C(=O)O)cc1.
What is the InChIKey of 4-(4-butan-2-ylbenzoyl)-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid?
The InChIKey is FVKLIJSGAQXYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O6/c1-4-16(3)17-9-11-19(12-10-17)25(29)21-13-20(22(26(30)31)14-23(21)27(32)33)24(28)18-7-5-15(2)6-8-18/h5-14,16H,4H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 4-(4-butan-2-ylbenzoyl)-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid?
4-(4-butan-2-ylbenzoyl)-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid has a molecular weight of 444.48 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-ylbenzoyl)-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 23586554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).