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

C35H40N2O9 — CID 10579885

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

3-(1,3-benzodioxol-5-yl)-4-[[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (PubChem CID 10579885) has the molecular formula C35H40N2O9 and a molecular weight of 632.71 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-4-[[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
• PubChem CID: 10579885
• Molecular Formula: C35H40N2O9
• Molecular Weight: 632.71 g/mol
• Exact Mass: 632.27
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-4-[[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
• SMILES: COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCCN3CCN(C)CC3)c2)cc1
• InChI: InChI=1S/C35H40N2O9/c1-36-13-15-37(16-14-36)12-5-17-43-31-20-23(19-30(41-3)33(31)42-4)18-27-32(24-6-11-28-29(21-24)45-22-44-28)34(38)46-35(27,39)25-7-9-26(40-2)10-8-25/h6-11,19-21,39H,5,12-18,22H2,1-4H3
• InChIKey: RCWLWRDNZZXMJM-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 108.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.71
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (CID 10579885) is 3-(1,3-benzodioxol-5-yl)-4-[[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one.

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

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one is COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCCN3CCN(C)CC3)c2)cc1.

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

The InChIKey is RCWLWRDNZZXMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O9/c1-36-13-15-37(16-14-36)12-5-17-43-31-20-23(19-30(41-3)33(31)42-4)18-27-32(24-6-11-28-29(21-24)45-22-44-28)34(38)46-35(27,39)25-7-9-26(40-2)10-8-25/h6-11,19-21,39H,5,12-18,22H2,1-4H3.

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

3-(1,3-benzodioxol-5-yl)-4-[[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one has a molecular weight of 632.71 g/mol, XLogP of 3.86, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-4-[[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one is sourced from PubChem (CID 10579885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).