Acenocoumarol

C₁₉H₁₅NO₆ — CID 54676537

About Acenocoumarol

Acenocoumarol (PubChem CID 54676537) has the molecular formula C₁₉H₁₅NO₆ and a molecular weight of 353.33 g/mol. Its IUPAC name is 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one.

Molecular Properties

• Compound Name: Acenocoumarol
• PubChem CID: 54676537
• Molecular Formula: C₁₉H₁₅NO₆
• Molecular Weight: 353.33 g/mol
• Exact Mass: 353.09
• IUPAC Name: 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one
• SMILES: CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
• InChI: InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3
• InChIKey: VABCILAOYCMVPS-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 110.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.33
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Acenocoumarol?

The IUPAC name of Acenocoumarol (CID 54676537) is 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one.

What is the SMILES notation for Acenocoumarol?

The canonical SMILES for Acenocoumarol is CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O.

What is the InChIKey of Acenocoumarol?

The InChIKey is VABCILAOYCMVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3.

What are the key properties of Acenocoumarol?

Acenocoumarol has a molecular weight of 353.33 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Acenocoumarol is sourced from PubChem (CID 54676537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 54676537 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 48 — approved-drug record (CC BY-SA 4.0)

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