N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]-2-(2,4,6-trichlorophenyl)acetamide

C23H20Cl3NO3 — CID 23392555

About N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]-2-(2,4,6-trichlorophenyl)acetamide

N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]-2-(2,4,6-trichlorophenyl)acetamide (PubChem CID 23392555) has the molecular formula C23H20Cl3NO3 and a molecular weight of 464.78 g/mol. Its IUPAC name is N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]-2-(2,4,6-trichlorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]-2-(2,4,6-trichlorophenyl)acetamide
• PubChem CID: 23392555
• Molecular Formula: C23H20Cl3NO3
• Molecular Weight: 464.78 g/mol
• Exact Mass: 463.05
• IUPAC Name: N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]-2-(2,4,6-trichlorophenyl)acetamide
• SMILES: C=C1CC2COC(=O)C2(Cc2ccc(NC(=O)Cc3c(Cl)cc(Cl)cc3Cl)cc2)C1
• InChI: InChI=1S/C23H20Cl3NO3/c1-13-6-15-12-30-22(29)23(15,10-13)11-14-2-4-17(5-3-14)27-21(28)9-18-19(25)7-16(24)8-20(18)26/h2-5,7-8,15H,1,6,9-12H2,(H,27,28)
• InChIKey: AJSFSCXMZVKQQM-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.78
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]-2-(2,4,6-trichlorophenyl)acetamide (CID 23392555) is N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]-2-(2,4,6-trichlorophenyl)acetamide.

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

The canonical SMILES for N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]-2-(2,4,6-trichlorophenyl)acetamide is C=C1CC2COC(=O)C2(Cc2ccc(NC(=O)Cc3c(Cl)cc(Cl)cc3Cl)cc2)C1.

What is the InChIKey of N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]-2-(2,4,6-trichlorophenyl)acetamide?

The InChIKey is AJSFSCXMZVKQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl3NO3/c1-13-6-15-12-30-22(29)23(15,10-13)11-14-2-4-17(5-3-14)27-21(28)9-18-19(25)7-16(24)8-20(18)26/h2-5,7-8,15H,1,6,9-12H2,(H,27,28).

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

N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]-2-(2,4,6-trichlorophenyl)acetamide has a molecular weight of 464.78 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]-2-(2,4,6-trichlorophenyl)acetamide is sourced from PubChem (CID 23392555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).