4-[[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenoxy]methyl]-N-phenylbenzamide

C29H27NO4 — CID 142038351

About 4-[[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenoxy]methyl]-N-phenylbenzamide

4-[[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenoxy]methyl]-N-phenylbenzamide (PubChem CID 142038351) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 4-[[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenoxy]methyl]-N-phenylbenzamide.

Molecular Properties

• Compound Name: 4-[[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenoxy]methyl]-N-phenylbenzamide
• PubChem CID: 142038351
• Molecular Formula: C29H27NO4
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.19
• IUPAC Name: 4-[[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenoxy]methyl]-N-phenylbenzamide
• SMILES: C=C1CC2COC(=O)C2(Cc2ccc(OCc3ccc(C(=O)Nc4ccccc4)cc3)cc2)C1
• InChI: InChI=1S/C29H27NO4/c1-20-15-24-19-34-28(32)29(24,16-20)17-21-9-13-26(14-10-21)33-18-22-7-11-23(12-8-22)27(31)30-25-5-3-2-4-6-25/h2-14,24H,1,15-19H2,(H,30,31)
• InChIKey: IQUJIYYEEMFCKR-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	5.57
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-[[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenoxy]methyl]-N-phenylbenzamide?

The IUPAC name of 4-[[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenoxy]methyl]-N-phenylbenzamide (CID 142038351) is 4-[[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenoxy]methyl]-N-phenylbenzamide.

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

The canonical SMILES for 4-[[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenoxy]methyl]-N-phenylbenzamide is C=C1CC2COC(=O)C2(Cc2ccc(OCc3ccc(C(=O)Nc4ccccc4)cc3)cc2)C1.

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

The InChIKey is IQUJIYYEEMFCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4/c1-20-15-24-19-34-28(32)29(24,16-20)17-21-9-13-26(14-10-21)33-18-22-7-11-23(12-8-22)27(31)30-25-5-3-2-4-6-25/h2-14,24H,1,15-19H2,(H,30,31).

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

4-[[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenoxy]methyl]-N-phenylbenzamide has a molecular weight of 453.54 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenoxy]methyl]-N-phenylbenzamide is sourced from PubChem (CID 142038351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).