2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfonylpropyl]acetamide

C₂₉H₂₉N₃O₈S — CID 154925453

About 2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfonylpropyl]acetamide

2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfonylpropyl]acetamide (PubChem CID 154925453) has the molecular formula C₂₉H₂₉N₃O₈S and a molecular weight of 579.63 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfonylpropyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfonylpropyl]acetamide
• PubChem CID: 154925453
• Molecular Formula: C₂₉H₂₉N₃O₈S
• Molecular Weight: 579.63 g/mol
• Exact Mass: 579.17
• IUPAC Name: 2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfonylpropyl]acetamide
• SMILES: COc1ccc(-c2oc3c(c(C)cc4oc(=O)cc(C)c43)c2CC(=O)NC(CCS(C)(=O)=O)c2nc(C)no2)cc1
• InChI: InChI=1S/C29H29N3O8S/c1-15-12-22-26(16(2)13-24(34)38-22)28-25(15)20(27(39-28)18-6-8-19(37-4)9-7-18)14-23(33)31-21(10-11-41(5,35)36)29-30-17(3)32-40-29/h6-9,12-13,21H,10-11,14H2,1-5H3,(H,31,33)
• InChIKey: GEUGKBFKAWMXMI-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 154.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.63
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfonylpropyl]acetamide?

The IUPAC name of 2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfonylpropyl]acetamide (CID 154925453) is 2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfonylpropyl]acetamide.

What is the SMILES notation for 2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfonylpropyl]acetamide?

The canonical SMILES for 2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfonylpropyl]acetamide is COc1ccc(-c2oc3c(c(C)cc4oc(=O)cc(C)c43)c2CC(=O)NC(CCS(C)(=O)=O)c2nc(C)no2)cc1.

What is the InChIKey of 2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfonylpropyl]acetamide?

The InChIKey is GEUGKBFKAWMXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O8S/c1-15-12-22-26(16(2)13-24(34)38-22)28-25(15)20(27(39-28)18-6-8-19(37-4)9-7-18)14-23(33)31-21(10-11-41(5,35)36)29-30-17(3)32-40-29/h6-9,12-13,21H,10-11,14H2,1-5H3,(H,31,33).

What are the key properties of 2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfonylpropyl]acetamide?

2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfonylpropyl]acetamide has a molecular weight of 579.63 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfonylpropyl]acetamide is sourced from PubChem (CID 154925453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154925453 — identifiers, structure, computed properties (public domain)

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