3,4,5-tris(2,4-dimethylphenyl)phthalic acid

C32H30O4 — CID 54385207

IUPAC3,4,5-tris(2,4-dimethylphenyl)phthalic acid
SMILESCc1ccc(-c2cc(C(=O)O)c(C(=O)O)c(-c3ccc(C)cc3C)c2-c2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C32H30O4/c1-17-7-10-23(20(4)13-17)26-16-27(31(33)34)30(32(35)36)29(25-12-9-19(3)15-22(25)6)28(26)24-11-8-18(2)14-21(24)5/h7-16H,1-6H3,(H,33,34)(H,35,36)
InChIKeyVCSVALSCTJOWIG-UHFFFAOYSA-N
MW478.59 g/mol
LogP7.93
Rot. Bonds5

About 3,4,5-tris(2,4-dimethylphenyl)phthalic acid

3,4,5-tris(2,4-dimethylphenyl)phthalic acid (PubChem CID 54385207) has the molecular formula C32H30O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 3,4,5-tris(2,4-dimethylphenyl)phthalic acid.

Molecular Properties

Compound Name3,4,5-tris(2,4-dimethylphenyl)phthalic acid
PubChem CID54385207
Molecular FormulaC32H30O4
Molecular Weight478.59 g/mol
Exact Mass478.21
IUPAC Name3,4,5-tris(2,4-dimethylphenyl)phthalic acid
SMILESCc1ccc(-c2cc(C(=O)O)c(C(=O)O)c(-c3ccc(C)cc3C)c2-c2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C32H30O4/c1-17-7-10-23(20(4)13-17)26-16-27(31(33)34)30(32(35)36)29(25-12-9-19(3)15-22(25)6)28(26)24-11-8-18(2)14-21(24)5/h7-16H,1-6H3,(H,33,34)(H,35,36)
InChIKeyVCSVALSCTJOWIG-UHFFFAOYSA-N
XLogP7.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,4,5-tris(4-methylphenyl)phthalic acid
CID 19903031
5-bromo-2-(2,4-dimethylphenyl)benzoic acid
CID 114032341
4-(2,4-dimethylphenyl)-3-methylbenzoic acid
CID 53225261
5-(2,5-dimethylphenyl)-2,4-dimethylbenzoic acid
CID 107515552
7-methylnaphthalene-1,2,3-tricarboxylic acid
CID 143435448
2,3-bis(4-hydroxy-2-methylphenyl)terephthalic acid
CID 67898898
3-(2,4-dimethylphenyl)-1H-pyrrole-2-carboxylic acid
CID 79324740
3-chloro-4-(2,4-dimethylphenyl)benzoic acid
CID 81307407
3-(2,4-dimethylphenyl)-4-hydroxybenzoic acid
CID 82293341
4-(2,4-dimethylphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333245
5-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylic acid
CID 82297653
5-amino-4-(2,4-dimethylphenyl)-1,2-oxazole-3-carboxylic acid
CID 82082347

Frequently Asked Questions

What is the IUPAC name of 3,4,5-tris(2,4-dimethylphenyl)phthalic acid?
The IUPAC name of 3,4,5-tris(2,4-dimethylphenyl)phthalic acid (CID 54385207) is 3,4,5-tris(2,4-dimethylphenyl)phthalic acid.
What is the SMILES notation for 3,4,5-tris(2,4-dimethylphenyl)phthalic acid?
The canonical SMILES for 3,4,5-tris(2,4-dimethylphenyl)phthalic acid is Cc1ccc(-c2cc(C(=O)O)c(C(=O)O)c(-c3ccc(C)cc3C)c2-c2ccc(C)cc2C)c(C)c1.
What is the InChIKey of 3,4,5-tris(2,4-dimethylphenyl)phthalic acid?
The InChIKey is VCSVALSCTJOWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O4/c1-17-7-10-23(20(4)13-17)26-16-27(31(33)34)30(32(35)36)29(25-12-9-19(3)15-22(25)6)28(26)24-11-8-18(2)14-21(24)5/h7-16H,1-6H3,(H,33,34)(H,35,36).
What are the key properties of 3,4,5-tris(2,4-dimethylphenyl)phthalic acid?
3,4,5-tris(2,4-dimethylphenyl)phthalic acid has a molecular weight of 478.59 g/mol, XLogP of 7.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tris(2,4-dimethylphenyl)phthalic acid is sourced from PubChem (CID 54385207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).