3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]furan-2-one

C33H36N2O7 — CID 10745668

About 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]furan-2-one

3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]furan-2-one (PubChem CID 10745668) has the molecular formula C33H36N2O7 and a molecular weight of 572.66 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]furan-2-one.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]furan-2-one
• PubChem CID: 10745668
• Molecular Formula: C33H36N2O7
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.25
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]furan-2-one
• SMILES: COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(OCCCN3CCN(C)CC3)c2)cc1
• InChI: InChI=1S/C33H36N2O7/c1-34-14-16-35(17-15-34)13-4-18-39-27-6-3-5-23(19-27)20-28-31(24-7-12-29-30(21-24)41-22-40-29)32(36)42-33(28,37)25-8-10-26(38-2)11-9-25/h3,5-12,19,21,37H,4,13-18,20,22H2,1-2H3
• InChIKey: NWLVAXXEZKFLHY-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 89.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]furan-2-one?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]furan-2-one (CID 10745668) is 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]furan-2-one.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]furan-2-one?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]furan-2-one is COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(OCCCN3CCN(C)CC3)c2)cc1.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]furan-2-one?

The InChIKey is NWLVAXXEZKFLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O7/c1-34-14-16-35(17-15-34)13-4-18-39-27-6-3-5-23(19-27)20-28-31(24-7-12-29-30(21-24)41-22-40-29)32(36)42-33(28,37)25-8-10-26(38-2)11-9-25/h3,5-12,19,21,37H,4,13-18,20,22H2,1-2H3.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]furan-2-one?

3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]furan-2-one has a molecular weight of 572.66 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]furan-2-one is sourced from PubChem (CID 10745668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).