Coumetarol

C₂₁H₁₆O₇ — CID 54716150

About Coumetarol

Coumetarol (PubChem CID 54716150) has the molecular formula C₂₁H₁₆O₇ and a molecular weight of 380.35 g/mol. Its IUPAC name is 4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)-2-methoxyethyl]chromen-2-one.

Molecular Properties

• Compound Name: Coumetarol
• PubChem CID: 54716150
• Molecular Formula: C₂₁H₁₆O₇
• Molecular Weight: 380.35 g/mol
• Exact Mass: 380.09
• IUPAC Name: 4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)-2-methoxyethyl]chromen-2-one
• SMILES: COCC(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
• InChI: InChI=1S/C21H16O7/c1-26-10-13(16-18(22)11-6-2-4-8-14(11)27-20(16)24)17-19(23)12-7-3-5-9-15(12)28-21(17)25/h2-9,13,22-23H,10H2,1H3
• InChIKey: BUCJFFQZPGTGPX-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 110.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.35
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Coumetarol?

The IUPAC name of Coumetarol (CID 54716150) is 4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)-2-methoxyethyl]chromen-2-one.

What is the SMILES notation for Coumetarol?

The canonical SMILES for Coumetarol is COCC(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O.

What is the InChIKey of Coumetarol?

The InChIKey is BUCJFFQZPGTGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O7/c1-26-10-13(16-18(22)11-6-2-4-8-14(11)27-20(16)24)17-19(23)12-7-3-5-9-15(12)28-21(17)25/h2-9,13,22-23H,10H2,1H3.

What are the key properties of Coumetarol?

Coumetarol has a molecular weight of 380.35 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Coumetarol is sourced from PubChem (CID 54716150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 54716150 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3721 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.