3-[3-carboxy-2-[2-carboxy-6-(2,3-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid

C34H18O17 — CID 21115380

About 3-[3-carboxy-2-[2-carboxy-6-(2,3-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid

3-[3-carboxy-2-[2-carboxy-6-(2,3-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid (PubChem CID 21115380) has the molecular formula C34H18O17 and a molecular weight of 698.50 g/mol. Its IUPAC name is 3-[3-carboxy-2-[2-carboxy-6-(2,3-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid.

Molecular Properties

• Compound Name: 3-[3-carboxy-2-[2-carboxy-6-(2,3-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid
• PubChem CID: 21115380
• Molecular Formula: C34H18O17
• Molecular Weight: 698.50 g/mol
• Exact Mass: 698.05
• IUPAC Name: 3-[3-carboxy-2-[2-carboxy-6-(2,3-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid
• SMILES: O=C(O)c1cccc(C(=O)c2cccc(C(=O)O)c2C(=O)OC(=O)c2c(C(=O)O)cccc2C(=O)c2cccc(C(=O)O)c2C(=O)O)c1C(=O)O
• InChI: InChI=1S/C34H18O17/c35-25(13-5-1-9-17(27(37)38)21(13)31(45)46)15-7-3-11-19(29(41)42)23(15)33(49)51-34(50)24-16(8-4-12-20(24)30(43)44)26(36)14-6-2-10-18(28(39)40)22(14)32(47)48/h1-12H,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)
• InChIKey: LSAGBJIDALXOLJ-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 301.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.50
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-carboxy-2-[2-carboxy-6-(2,3-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid?

The IUPAC name of 3-[3-carboxy-2-[2-carboxy-6-(2,3-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid (CID 21115380) is 3-[3-carboxy-2-[2-carboxy-6-(2,3-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid.

What is the SMILES notation for 3-[3-carboxy-2-[2-carboxy-6-(2,3-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid?

The canonical SMILES for 3-[3-carboxy-2-[2-carboxy-6-(2,3-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid is O=C(O)c1cccc(C(=O)c2cccc(C(=O)O)c2C(=O)OC(=O)c2c(C(=O)O)cccc2C(=O)c2cccc(C(=O)O)c2C(=O)O)c1C(=O)O.

What is the InChIKey of 3-[3-carboxy-2-[2-carboxy-6-(2,3-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid?

The InChIKey is LSAGBJIDALXOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18O17/c35-25(13-5-1-9-17(27(37)38)21(13)31(45)46)15-7-3-11-19(29(41)42)23(15)33(49)51-34(50)24-16(8-4-12-20(24)30(43)44)26(36)14-6-2-10-18(28(39)40)22(14)32(47)48/h1-12H,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48).

What are the key properties of 3-[3-carboxy-2-[2-carboxy-6-(2,3-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid?

3-[3-carboxy-2-[2-carboxy-6-(2,3-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid has a molecular weight of 698.50 g/mol, XLogP of 3.34, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-carboxy-2-[2-carboxy-6-(2,3-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid is sourced from PubChem (CID 21115380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).