7-hydroxy-6-(3-methoxyphenyl)-2-oxochromene-3-carboxylic acid

C17H12O6 — CID 151577785

IUPAC7-hydroxy-6-(3-methoxyphenyl)-2-oxochromene-3-carboxylic acid
SMILESCOc1cccc(-c2cc3cc(C(=O)O)c(=O)oc3cc2O)c1
InChIInChI=1S/C17H12O6/c1-22-11-4-2-3-9(5-11)12-6-10-7-13(16(19)20)17(21)23-15(10)8-14(12)18/h2-8,18H,1H3,(H,19,20)
InChIKeyQFVBNIUEKPUFNS-UHFFFAOYSA-N
MW312.28 g/mol
LogP2.87
Rot. Bonds3

About 7-hydroxy-6-(3-methoxyphenyl)-2-oxochromene-3-carboxylic acid

7-hydroxy-6-(3-methoxyphenyl)-2-oxochromene-3-carboxylic acid (PubChem CID 151577785) has the molecular formula C17H12O6 and a molecular weight of 312.28 g/mol. Its IUPAC name is 7-hydroxy-6-(3-methoxyphenyl)-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name7-hydroxy-6-(3-methoxyphenyl)-2-oxochromene-3-carboxylic acid
PubChem CID151577785
Molecular FormulaC17H12O6
Molecular Weight312.28 g/mol
Exact Mass312.06
IUPAC Name7-hydroxy-6-(3-methoxyphenyl)-2-oxochromene-3-carboxylic acid
SMILESCOc1cccc(-c2cc3cc(C(=O)O)c(=O)oc3cc2O)c1
InChIInChI=1S/C17H12O6/c1-22-11-4-2-3-9(5-11)12-6-10-7-13(16(19)20)17(21)23-15(10)8-14(12)18/h2-8,18H,1H3,(H,19,20)
InChIKeyQFVBNIUEKPUFNS-UHFFFAOYSA-N
XLogP2.87
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-hydroxy-6-(3-methoxyphenyl)-2-oxochromene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-6-(3-methoxyphenyl)-2-oxochromene-3-carboxylic acid?
The IUPAC name of 7-hydroxy-6-(3-methoxyphenyl)-2-oxochromene-3-carboxylic acid (CID 151577785) is 7-hydroxy-6-(3-methoxyphenyl)-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 7-hydroxy-6-(3-methoxyphenyl)-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 7-hydroxy-6-(3-methoxyphenyl)-2-oxochromene-3-carboxylic acid is COc1cccc(-c2cc3cc(C(=O)O)c(=O)oc3cc2O)c1.
What is the InChIKey of 7-hydroxy-6-(3-methoxyphenyl)-2-oxochromene-3-carboxylic acid?
The InChIKey is QFVBNIUEKPUFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O6/c1-22-11-4-2-3-9(5-11)12-6-10-7-13(16(19)20)17(21)23-15(10)8-14(12)18/h2-8,18H,1H3,(H,19,20).
What are the key properties of 7-hydroxy-6-(3-methoxyphenyl)-2-oxochromene-3-carboxylic acid?
7-hydroxy-6-(3-methoxyphenyl)-2-oxochromene-3-carboxylic acid has a molecular weight of 312.28 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-6-(3-methoxyphenyl)-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 151577785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).