Dicoumarol

C₁₉H₁₂O₆ — CID 54676038

About Dicoumarol

Dicoumarol (PubChem CID 54676038) has the molecular formula C₁₉H₁₂O₆ and a molecular weight of 336.30 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one.

Molecular Properties

• Compound Name: Dicoumarol
• PubChem CID: 54676038
• Molecular Formula: C₁₉H₁₂O₆
• Molecular Weight: 336.30 g/mol
• Exact Mass: 336.06
• IUPAC Name: 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one
• SMILES: O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
• InChI: InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
• InChIKey: DOBMPNYZJYQDGZ-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 100.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.30
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Dicoumarol?

The IUPAC name of Dicoumarol (CID 54676038) is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one.

What is the SMILES notation for Dicoumarol?

The canonical SMILES for Dicoumarol is O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O.

What is the InChIKey of Dicoumarol?

The InChIKey is DOBMPNYZJYQDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2.

What are the key properties of Dicoumarol?

Dicoumarol has a molecular weight of 336.30 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Dicoumarol is sourced from PubChem (CID 54676038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 54676038 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 867 — approved-drug record (CC BY-SA 4.0)

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