5-[4-[4-(3,5-dicarboxyphenyl)-3,5-dimethylphenyl]-2,6-dimethylphenyl]benzene-1,3-dicarboxylic acid

C32H26O8 — CID 118103007

About 5-[4-[4-(3,5-dicarboxyphenyl)-3,5-dimethylphenyl]-2,6-dimethylphenyl]benzene-1,3-dicarboxylic acid

5-[4-[4-(3,5-dicarboxyphenyl)-3,5-dimethylphenyl]-2,6-dimethylphenyl]benzene-1,3-dicarboxylic acid (PubChem CID 118103007) has the molecular formula C32H26O8 and a molecular weight of 538.55 g/mol. Its IUPAC name is 5-[4-[4-(3,5-dicarboxyphenyl)-3,5-dimethylphenyl]-2,6-dimethylphenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[4-(3,5-dicarboxyphenyl)-3,5-dimethylphenyl]-2,6-dimethylphenyl]benzene-1,3-dicarboxylic acid
• PubChem CID: 118103007
• Molecular Formula: C32H26O8
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.16
• IUPAC Name: 5-[4-[4-(3,5-dicarboxyphenyl)-3,5-dimethylphenyl]-2,6-dimethylphenyl]benzene-1,3-dicarboxylic acid
• SMILES: Cc1cc(-c2cc(C)c(-c3cc(C(=O)O)cc(C(=O)O)c3)c(C)c2)cc(C)c1-c1cc(C(=O)O)cc(C(=O)O)c1
• InChI: InChI=1S/C32H26O8/c1-15-5-19(6-16(2)27(15)21-9-23(29(33)34)13-24(10-21)30(35)36)20-7-17(3)28(18(4)8-20)22-11-25(31(37)38)14-26(12-22)32(39)40/h5-14H,1-4H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)
• InChIKey: ARZHJNOBCCKRGM-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 149.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.55
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(3,5-dicarboxyphenyl)-3,5-dimethylphenyl]-2,6-dimethylphenyl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[4-[4-(3,5-dicarboxyphenyl)-3,5-dimethylphenyl]-2,6-dimethylphenyl]benzene-1,3-dicarboxylic acid (CID 118103007) is 5-[4-[4-(3,5-dicarboxyphenyl)-3,5-dimethylphenyl]-2,6-dimethylphenyl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[4-[4-(3,5-dicarboxyphenyl)-3,5-dimethylphenyl]-2,6-dimethylphenyl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[4-[4-(3,5-dicarboxyphenyl)-3,5-dimethylphenyl]-2,6-dimethylphenyl]benzene-1,3-dicarboxylic acid is Cc1cc(-c2cc(C)c(-c3cc(C(=O)O)cc(C(=O)O)c3)c(C)c2)cc(C)c1-c1cc(C(=O)O)cc(C(=O)O)c1.

What is the InChIKey of 5-[4-[4-(3,5-dicarboxyphenyl)-3,5-dimethylphenyl]-2,6-dimethylphenyl]benzene-1,3-dicarboxylic acid?

The InChIKey is ARZHJNOBCCKRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O8/c1-15-5-19(6-16(2)27(15)21-9-23(29(33)34)13-24(10-21)30(35)36)20-7-17(3)28(18(4)8-20)22-11-25(31(37)38)14-26(12-22)32(39)40/h5-14H,1-4H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40).

What are the key properties of 5-[4-[4-(3,5-dicarboxyphenyl)-3,5-dimethylphenyl]-2,6-dimethylphenyl]benzene-1,3-dicarboxylic acid?

5-[4-[4-(3,5-dicarboxyphenyl)-3,5-dimethylphenyl]-2,6-dimethylphenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 538.55 g/mol, XLogP of 6.71, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(3,5-dicarboxyphenyl)-3,5-dimethylphenyl]-2,6-dimethylphenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 118103007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).