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

C24H25NO4 — CID 23392528

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

N-(2-hydroxy-2-phenylethyl)-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzamide (PubChem CID 23392528) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-(2-hydroxy-2-phenylethyl)-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-hydroxy-2-phenylethyl)-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzamide
• PubChem CID: 23392528
• Molecular Formula: C24H25NO4
• Molecular Weight: 391.47 g/mol
• Exact Mass: 391.18
• IUPAC Name: N-(2-hydroxy-2-phenylethyl)-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzamide
• SMILES: C=C1CC2COC(=O)C2(Cc2ccc(C(=O)NCC(O)c3ccccc3)cc2)C1
• InChI: InChI=1S/C24H25NO4/c1-16-11-20-15-29-23(28)24(20,12-16)13-17-7-9-19(10-8-17)22(27)25-14-21(26)18-5-3-2-4-6-18/h2-10,20-21,26H,1,11-15H2,(H,25,27)
• InChIKey: JHLQAKQMJMQMGV-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.47
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
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 N-(2-hydroxy-2-phenylethyl)-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzamide?

The IUPAC name of N-(2-hydroxy-2-phenylethyl)-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzamide (CID 23392528) is N-(2-hydroxy-2-phenylethyl)-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzamide.

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

The canonical SMILES for N-(2-hydroxy-2-phenylethyl)-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzamide is C=C1CC2COC(=O)C2(Cc2ccc(C(=O)NCC(O)c3ccccc3)cc2)C1.

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

The InChIKey is JHLQAKQMJMQMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-16-11-20-15-29-23(28)24(20,12-16)13-17-7-9-19(10-8-17)22(27)25-14-21(26)18-5-3-2-4-6-18/h2-10,20-21,26H,1,11-15H2,(H,25,27).

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

N-(2-hydroxy-2-phenylethyl)-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzamide has a molecular weight of 391.47 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxy-2-phenylethyl)-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzamide is sourced from PubChem (CID 23392528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).