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

C23H21ClFNO3 — CID 23392243

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

2-(2-chloro-4-fluorophenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide (PubChem CID 23392243) has the molecular formula C23H21ClFNO3 and a molecular weight of 413.88 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-chloro-4-fluorophenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide
• PubChem CID: 23392243
• Molecular Formula: C23H21ClFNO3
• Molecular Weight: 413.88 g/mol
• Exact Mass: 413.12
• IUPAC Name: 2-(2-chloro-4-fluorophenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide
• SMILES: C=C1CC2COC(=O)C2(Cc2ccc(NC(=O)Cc3ccc(F)cc3Cl)cc2)C1
• InChI: InChI=1S/C23H21ClFNO3/c1-14-8-17-13-29-22(28)23(17,11-14)12-15-2-6-19(7-3-15)26-21(27)9-16-4-5-18(25)10-20(16)24/h2-7,10,17H,1,8-9,11-13H2,(H,26,27)
• InChIKey: UUOXDLRJFORPEK-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.88
LogP ≤ 5	4.71
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 2-(2-chloro-4-fluorophenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide?

The IUPAC name of 2-(2-chloro-4-fluorophenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide (CID 23392243) is 2-(2-chloro-4-fluorophenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide.

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

The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide is C=C1CC2COC(=O)C2(Cc2ccc(NC(=O)Cc3ccc(F)cc3Cl)cc2)C1.

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

The InChIKey is UUOXDLRJFORPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFNO3/c1-14-8-17-13-29-22(28)23(17,11-14)12-15-2-6-19(7-3-15)26-21(27)9-16-4-5-18(25)10-20(16)24/h2-7,10,17H,1,8-9,11-13H2,(H,26,27).

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

2-(2-chloro-4-fluorophenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide has a molecular weight of 413.88 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-4-fluorophenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 23392243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).