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

C25H25NO5 — CID 23392356

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

[2-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-2-oxo-1-phenylethyl] acetate (PubChem CID 23392356) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is [2-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-2-oxo-1-phenylethyl] acetate.

Molecular Properties

• Compound Name: [2-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-2-oxo-1-phenylethyl] acetate
• PubChem CID: 23392356
• Molecular Formula: C25H25NO5
• Molecular Weight: 419.48 g/mol
• Exact Mass: 419.17
• IUPAC Name: [2-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-2-oxo-1-phenylethyl] acetate
• SMILES: C=C1CC2COC(=O)C2(Cc2ccc(NC(=O)C(OC(C)=O)c3ccccc3)cc2)C1
• InChI: InChI=1S/C25H25NO5/c1-16-12-20-15-30-24(29)25(20,13-16)14-18-8-10-21(11-9-18)26-23(28)22(31-17(2)27)19-6-4-3-5-7-19/h3-11,20,22H,1,12-15H2,2H3,(H,26,28)
• InChIKey: XBTIXACBRXVURK-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.48
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-2-oxo-1-phenylethyl] acetate?

The IUPAC name of [2-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-2-oxo-1-phenylethyl] acetate (CID 23392356) is [2-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-2-oxo-1-phenylethyl] acetate.

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

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

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

The InChIKey is XBTIXACBRXVURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5/c1-16-12-20-15-30-24(29)25(20,13-16)14-18-8-10-21(11-9-18)26-23(28)22(31-17(2)27)19-6-4-3-5-7-19/h3-11,20,22H,1,12-15H2,2H3,(H,26,28).

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

[2-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-2-oxo-1-phenylethyl] acetate has a molecular weight of 419.48 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-2-oxo-1-phenylethyl] acetate is sourced from PubChem (CID 23392356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).