3,4,5-tris(4-methylphenyl)phthalic acid

C29H24O4 — CID 19903031

IUPAC3,4,5-tris(4-methylphenyl)phthalic acid
SMILESCc1ccc(-c2cc(C(=O)O)c(C(=O)O)c(-c3ccc(C)cc3)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C29H24O4/c1-17-4-10-20(11-5-17)23-16-24(28(30)31)27(29(32)33)26(22-14-8-19(3)9-15-22)25(23)21-12-6-18(2)7-13-21/h4-16H,1-3H3,(H,30,31)(H,32,33)
InChIKeyOIROORUUMXPXPX-UHFFFAOYSA-N
MW436.51 g/mol
LogP7.01
Rot. Bonds5

About 3,4,5-tris(4-methylphenyl)phthalic acid

3,4,5-tris(4-methylphenyl)phthalic acid (PubChem CID 19903031) has the molecular formula C29H24O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 3,4,5-tris(4-methylphenyl)phthalic acid.

Molecular Properties

Compound Name3,4,5-tris(4-methylphenyl)phthalic acid
PubChem CID19903031
Molecular FormulaC29H24O4
Molecular Weight436.51 g/mol
Exact Mass436.17
IUPAC Name3,4,5-tris(4-methylphenyl)phthalic acid
SMILESCc1ccc(-c2cc(C(=O)O)c(C(=O)O)c(-c3ccc(C)cc3)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C29H24O4/c1-17-4-10-20(11-5-17)23-16-24(28(30)31)27(29(32)33)26(22-14-8-19(3)9-15-22)25(23)21-12-6-18(2)7-13-21/h4-16H,1-3H3,(H,30,31)(H,32,33)
InChIKeyOIROORUUMXPXPX-UHFFFAOYSA-N
XLogP7.01
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4,5-diphenylbenzene-1,2,3-tricarboxylic acid
CID 91377985
3,4,5-tris(2,4-dimethylphenyl)phthalic acid
CID 54385207
2-methyl-3,5-bis(4-propan-2-ylphenyl)terephthalic acid
CID 88777834
2-iodyl-4,5-diphenylbenzene-1,3-dicarboxylic acid
CID 23357409
6-[4-(2,3,5-tricarboxyphenyl)phenyl]benzene-1,2,4-tricarboxylic acid
CID 56633128
2,5-bis[5-(4-methylphenyl)thiophen-2-yl]terephthalic acid
CID 58224385
5-fluoro-4-methyl-2-(4-methylphenyl)benzoic acid
CID 172914061
3,4-bis(4-methylphenyl)benzene-1,2-dicarboxamide
CID 174942575
6-[2-(2-carboxy-3,4,5-triphenylbenzoyl)oxycarbonyl-3,4,5-triphenylbenzoyl]oxycarbonyl-2,3,4-triphenylbenzoic acid;7-oxabicyclo[2.2.1]hepta-1,3,5-triene
CID 157153504
7-methylnaphthalene-1,2,3-tricarboxylic acid
CID 143435448
4-(4-methylphenyl)-1H-pyrrole-3-carboxylic acid;molecular iodine
CID 90861782
2-(4-bromophenyl)-5-methylbenzene-1,3-dicarboxylic acid
CID 150599445

Frequently Asked Questions

What is the IUPAC name of 3,4,5-tris(4-methylphenyl)phthalic acid?
The IUPAC name of 3,4,5-tris(4-methylphenyl)phthalic acid (CID 19903031) is 3,4,5-tris(4-methylphenyl)phthalic acid.
What is the SMILES notation for 3,4,5-tris(4-methylphenyl)phthalic acid?
The canonical SMILES for 3,4,5-tris(4-methylphenyl)phthalic acid is Cc1ccc(-c2cc(C(=O)O)c(C(=O)O)c(-c3ccc(C)cc3)c2-c2ccc(C)cc2)cc1.
What is the InChIKey of 3,4,5-tris(4-methylphenyl)phthalic acid?
The InChIKey is OIROORUUMXPXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O4/c1-17-4-10-20(11-5-17)23-16-24(28(30)31)27(29(32)33)26(22-14-8-19(3)9-15-22)25(23)21-12-6-18(2)7-13-21/h4-16H,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 3,4,5-tris(4-methylphenyl)phthalic acid?
3,4,5-tris(4-methylphenyl)phthalic acid has a molecular weight of 436.51 g/mol, XLogP of 7.01, 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(4-methylphenyl)phthalic acid is sourced from PubChem (CID 19903031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).