5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-hydroxybenzoyl)oxypropoxy]-4-oxochromene-2-carboxylic acid

C30H20O13 — CID 170408320

About 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-hydroxybenzoyl)oxypropoxy]-4-oxochromene-2-carboxylic acid

5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-hydroxybenzoyl)oxypropoxy]-4-oxochromene-2-carboxylic acid (PubChem CID 170408320) has the molecular formula C30H20O13 and a molecular weight of 588.48 g/mol. Its IUPAC name is 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-hydroxybenzoyl)oxypropoxy]-4-oxochromene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-hydroxybenzoyl)oxypropoxy]-4-oxochromene-2-carboxylic acid
• PubChem CID: 170408320
• Molecular Formula: C30H20O13
• Molecular Weight: 588.48 g/mol
• Exact Mass: 588.09
• IUPAC Name: 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-hydroxybenzoyl)oxypropoxy]-4-oxochromene-2-carboxylic acid
• SMILES: O=C(O)c1cc(=O)c2c(OCC(COc3cccc4oc(C(=O)O)cc(=O)c34)OC(=O)c3ccccc3O)cccc2o1
• InChI: InChI=1S/C30H20O13/c31-17-6-2-1-5-16(17)30(38)41-15(13-39-20-7-3-9-22-26(20)18(32)11-24(42-22)28(34)35)14-40-21-8-4-10-23-27(21)19(33)12-25(43-23)29(36)37/h1-12,15,31H,13-14H2,(H,34,35)(H,36,37)
• InChIKey: XQCYFXPDFFXZRY-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 200.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.48
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-hydroxybenzoyl)oxypropoxy]-4-oxochromene-2-carboxylic acid?

The IUPAC name of 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-hydroxybenzoyl)oxypropoxy]-4-oxochromene-2-carboxylic acid (CID 170408320) is 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-hydroxybenzoyl)oxypropoxy]-4-oxochromene-2-carboxylic acid.

What is the SMILES notation for 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-hydroxybenzoyl)oxypropoxy]-4-oxochromene-2-carboxylic acid?

The canonical SMILES for 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-hydroxybenzoyl)oxypropoxy]-4-oxochromene-2-carboxylic acid is O=C(O)c1cc(=O)c2c(OCC(COc3cccc4oc(C(=O)O)cc(=O)c34)OC(=O)c3ccccc3O)cccc2o1.

What is the InChIKey of 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-hydroxybenzoyl)oxypropoxy]-4-oxochromene-2-carboxylic acid?

The InChIKey is XQCYFXPDFFXZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20O13/c31-17-6-2-1-5-16(17)30(38)41-15(13-39-20-7-3-9-22-26(20)18(32)11-24(42-22)28(34)35)14-40-21-8-4-10-23-27(21)19(33)12-25(43-23)29(36)37/h1-12,15,31H,13-14H2,(H,34,35)(H,36,37).

What are the key properties of 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-hydroxybenzoyl)oxypropoxy]-4-oxochromene-2-carboxylic acid?

5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-hydroxybenzoyl)oxypropoxy]-4-oxochromene-2-carboxylic acid has a molecular weight of 588.48 g/mol, XLogP of 3.68, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-hydroxybenzoyl)oxypropoxy]-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 170408320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).