4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]benzamide

C25H27NO4 — CID 59915098

About 4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]benzamide

4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]benzamide (PubChem CID 59915098) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is 4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]benzamide
• PubChem CID: 59915098
• Molecular Formula: C25H27NO4
• Molecular Weight: 405.49 g/mol
• Exact Mass: 405.19
• IUPAC Name: 4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]benzamide
• SMILES: C=C1C[C@@H]2COC(=O)[C@]2(Cc2ccc(C(=O)NCCc3ccccc3OC)cc2)C1
• InChI: InChI=1S/C25H27NO4/c1-17-13-21-16-30-24(28)25(21,14-17)15-18-7-9-20(10-8-18)23(27)26-12-11-19-5-3-4-6-22(19)29-2/h3-10,21H,1,11-16H2,2H3,(H,26,27)/t21-,25+/m1/s1
• InChIKey: YWORRJYRUOPVRI-BWKNWUBXSA-N
• XLogP: 3.72
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.49
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]benzamide?

The IUPAC name of 4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]benzamide (CID 59915098) is 4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]benzamide.

What is the SMILES notation for 4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]benzamide?

The canonical SMILES for 4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]benzamide is C=C1C[C@@H]2COC(=O)[C@]2(Cc2ccc(C(=O)NCCc3ccccc3OC)cc2)C1.

What is the InChIKey of 4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]benzamide?

The InChIKey is YWORRJYRUOPVRI-BWKNWUBXSA-N. The full InChI is InChI=1S/C25H27NO4/c1-17-13-21-16-30-24(28)25(21,14-17)15-18-7-9-20(10-8-18)23(27)26-12-11-19-5-3-4-6-22(19)29-2/h3-10,21H,1,11-16H2,2H3,(H,26,27)/t21-,25+/m1/s1.

What are the key properties of 4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]benzamide?

4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]benzamide has a molecular weight of 405.49 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 59915098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).