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

C27H22O12 — CID 170409290

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

5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid (PubChem CID 170409290) has the molecular formula C27H22O12 and a molecular weight of 538.46 g/mol. Its IUPAC name is 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid
• PubChem CID: 170409290
• Molecular Formula: C27H22O12
• Molecular Weight: 538.46 g/mol
• Exact Mass: 538.11
• IUPAC Name: 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid
• SMILES: CC(C)C(=O)OC(COc1cccc2oc(C(=O)O)cc(=O)c12)COc1cccc2oc(C(=O)O)cc(=O)c12
• InChI: InChI=1S/C27H22O12/c1-13(2)27(34)37-14(11-35-17-5-3-7-19-23(17)15(28)9-21(38-19)25(30)31)12-36-18-6-4-8-20-24(18)16(29)10-22(39-20)26(32)33/h3-10,13-14H,11-12H2,1-2H3,(H,30,31)(H,32,33)
• InChIKey: KNXXFZGIGFPMGG-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 179.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.46
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid (CID 170409290) is 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid.

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

The canonical SMILES for 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid is CC(C)C(=O)OC(COc1cccc2oc(C(=O)O)cc(=O)c12)COc1cccc2oc(C(=O)O)cc(=O)c12.

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

The InChIKey is KNXXFZGIGFPMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O12/c1-13(2)27(34)37-14(11-35-17-5-3-7-19-23(17)15(28)9-21(38-19)25(30)31)12-36-18-6-4-8-20-24(18)16(29)10-22(39-20)26(32)33/h3-10,13-14H,11-12H2,1-2H3,(H,30,31)(H,32,33).

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

5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid has a molecular weight of 538.46 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 170409290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).