[4-[3,7-dimethoxy-4-oxo-5-(pyridine-3-carbonyloxy)chromen-2-yl]-2-methoxyphenyl] pyridine-3-carboxylate

C30H22N2O9 — CID 20522563

About [4-[3,7-dimethoxy-4-oxo-5-(pyridine-3-carbonyloxy)chromen-2-yl]-2-methoxyphenyl] pyridine-3-carboxylate

[4-[3,7-dimethoxy-4-oxo-5-(pyridine-3-carbonyloxy)chromen-2-yl]-2-methoxyphenyl] pyridine-3-carboxylate (PubChem CID 20522563) has the molecular formula C30H22N2O9 and a molecular weight of 554.51 g/mol. Its IUPAC name is [4-[3,7-dimethoxy-4-oxo-5-(pyridine-3-carbonyloxy)chromen-2-yl]-2-methoxyphenyl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [4-[3,7-dimethoxy-4-oxo-5-(pyridine-3-carbonyloxy)chromen-2-yl]-2-methoxyphenyl] pyridine-3-carboxylate
• PubChem CID: 20522563
• Molecular Formula: C30H22N2O9
• Molecular Weight: 554.51 g/mol
• Exact Mass: 554.13
• IUPAC Name: [4-[3,7-dimethoxy-4-oxo-5-(pyridine-3-carbonyloxy)chromen-2-yl]-2-methoxyphenyl] pyridine-3-carboxylate
• SMILES: COc1cc(OC(=O)c2cccnc2)c2c(=O)c(OC)c(-c3ccc(OC(=O)c4cccnc4)c(OC)c3)oc2c1
• InChI: InChI=1S/C30H22N2O9/c1-36-20-13-23-25(24(14-20)41-30(35)19-7-5-11-32-16-19)26(33)28(38-3)27(39-23)17-8-9-21(22(12-17)37-2)40-29(34)18-6-4-10-31-15-18/h4-16H,1-3H3
• InChIKey: IUJKWETXANBZPF-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 136.28 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.51
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3,7-dimethoxy-4-oxo-5-(pyridine-3-carbonyloxy)chromen-2-yl]-2-methoxyphenyl] pyridine-3-carboxylate?

The IUPAC name of [4-[3,7-dimethoxy-4-oxo-5-(pyridine-3-carbonyloxy)chromen-2-yl]-2-methoxyphenyl] pyridine-3-carboxylate (CID 20522563) is [4-[3,7-dimethoxy-4-oxo-5-(pyridine-3-carbonyloxy)chromen-2-yl]-2-methoxyphenyl] pyridine-3-carboxylate.

What is the SMILES notation for [4-[3,7-dimethoxy-4-oxo-5-(pyridine-3-carbonyloxy)chromen-2-yl]-2-methoxyphenyl] pyridine-3-carboxylate?

The canonical SMILES for [4-[3,7-dimethoxy-4-oxo-5-(pyridine-3-carbonyloxy)chromen-2-yl]-2-methoxyphenyl] pyridine-3-carboxylate is COc1cc(OC(=O)c2cccnc2)c2c(=O)c(OC)c(-c3ccc(OC(=O)c4cccnc4)c(OC)c3)oc2c1.

What is the InChIKey of [4-[3,7-dimethoxy-4-oxo-5-(pyridine-3-carbonyloxy)chromen-2-yl]-2-methoxyphenyl] pyridine-3-carboxylate?

The InChIKey is IUJKWETXANBZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O9/c1-36-20-13-23-25(24(14-20)41-30(35)19-7-5-11-32-16-19)26(33)28(38-3)27(39-23)17-8-9-21(22(12-17)37-2)40-29(34)18-6-4-10-31-15-18/h4-16H,1-3H3.

What are the key properties of [4-[3,7-dimethoxy-4-oxo-5-(pyridine-3-carbonyloxy)chromen-2-yl]-2-methoxyphenyl] pyridine-3-carboxylate?

[4-[3,7-dimethoxy-4-oxo-5-(pyridine-3-carbonyloxy)chromen-2-yl]-2-methoxyphenyl] pyridine-3-carboxylate has a molecular weight of 554.51 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3,7-dimethoxy-4-oxo-5-(pyridine-3-carbonyloxy)chromen-2-yl]-2-methoxyphenyl] pyridine-3-carboxylate is sourced from PubChem (CID 20522563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).