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

C30H21NO13 — CID 170408405

IUPAC5-[2-(5-amino-2-hydroxybenzoyl)oxy-3-(2-carboxy-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid
SMILESNc1ccc(O)c(C(=O)OC(COc2cccc3oc(C(=O)O)cc(=O)c23)COc2cccc3oc(C(=O)O)cc(=O)c23)c1
InChIInChI=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)
InChIKeyOVNXDONRJMXSIB-UHFFFAOYSA-N
MW603.49 g/mol
LogP3.27
Rot. Bonds10

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 Name5-[2-(5-amino-2-hydroxybenzoyl)oxy-3-(2-carboxy-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid
PubChem CID170408405
Molecular FormulaC30H21NO13
Molecular Weight603.49 g/mol
Exact Mass603.10
IUPAC Name5-[2-(5-amino-2-hydroxybenzoyl)oxy-3-(2-carboxy-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid
SMILESNc1ccc(O)c(C(=O)OC(COc2cccc3oc(C(=O)O)cc(=O)c23)COc2cccc3oc(C(=O)O)cc(=O)c23)c1
InChIInChI=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)
InChIKeyOVNXDONRJMXSIB-UHFFFAOYSA-N
XLogP3.27
TPSA226.03 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.49
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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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).