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

C30H21NO13 — CID 170408405

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

5-[2-(5-amino-2-hydroxybenzoyl)oxy-3-(2-carboxy-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid (PubChem CID 170408405) has the molecular formula C30H21NO13 and a molecular weight of 603.49 g/mol. Its IUPAC name is 5-[2-(5-amino-2-hydroxybenzoyl)oxy-3-(2-carboxy-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(5-amino-2-hydroxybenzoyl)oxy-3-(2-carboxy-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid
• PubChem CID: 170408405
• Molecular Formula: C30H21NO13
• Molecular Weight: 603.49 g/mol
• Exact Mass: 603.10
• IUPAC Name: 5-[2-(5-amino-2-hydroxybenzoyl)oxy-3-(2-carboxy-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid
• SMILES: Nc1ccc(O)c(C(=O)OC(COc2cccc3oc(C(=O)O)cc(=O)c23)COc2cccc3oc(C(=O)O)cc(=O)c23)c1
• InChI: InChI=1S/C30H21NO13/c31-14-7-8-17(32)16(9-14)30(39)42-15(12-40-20-3-1-5-22-26(20)18(33)10-24(43-22)28(35)36)13-41-21-4-2-6-23-27(21)19(34)11-25(44-23)29(37)38/h1-11,15,32H,12-13,31H2,(H,35,36)(H,37,38)
• InChIKey: OVNXDONRJMXSIB-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 226.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.49
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[2-(5-amino-2-hydroxybenzoyl)oxy-3-(2-carboxy-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid (CID 170408405) is 5-[2-(5-amino-2-hydroxybenzoyl)oxy-3-(2-carboxy-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid.

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

The canonical SMILES for 5-[2-(5-amino-2-hydroxybenzoyl)oxy-3-(2-carboxy-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid is Nc1ccc(O)c(C(=O)OC(COc2cccc3oc(C(=O)O)cc(=O)c23)COc2cccc3oc(C(=O)O)cc(=O)c23)c1.

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

The InChIKey is OVNXDONRJMXSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21NO13/c31-14-7-8-17(32)16(9-14)30(39)42-15(12-40-20-3-1-5-22-26(20)18(33)10-24(43-22)28(35)36)13-41-21-4-2-6-23-27(21)19(34)11-25(44-23)29(37)38/h1-11,15,32H,12-13,31H2,(H,35,36)(H,37,38).

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

5-[2-(5-amino-2-hydroxybenzoyl)oxy-3-(2-carboxy-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid has a molecular weight of 603.49 g/mol, XLogP of 3.27, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(5-amino-2-hydroxybenzoyl)oxy-3-(2-carboxy-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 170408405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).