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

C32H35NO9 — CID 10555191

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

3-(1,3-benzodioxol-5-yl)-4-[[3-[3-(dimethylamino)propoxy]-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (PubChem CID 10555191) has the molecular formula C32H35NO9 and a molecular weight of 577.63 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[[3-[3-(dimethylamino)propoxy]-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-4-[[3-[3-(dimethylamino)propoxy]-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
• PubChem CID: 10555191
• Molecular Formula: C32H35NO9
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.23
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-4-[[3-[3-(dimethylamino)propoxy]-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
• SMILES: COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCCN(C)C)c2)cc1
• InChI: InChI=1S/C32H35NO9/c1-33(2)13-6-14-39-28-17-20(16-27(37-4)30(28)38-5)15-24-29(21-7-12-25-26(18-21)41-19-40-25)31(34)42-32(24,35)22-8-10-23(36-3)11-9-22/h7-12,16-18,35H,6,13-15,19H2,1-5H3
• InChIKey: CQVCPSUMZXOSTH-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[3-(dimethylamino)propoxy]-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[[3-[3-(dimethylamino)propoxy]-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (CID 10555191) is 3-(1,3-benzodioxol-5-yl)-4-[[3-[3-(dimethylamino)propoxy]-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one.

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

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

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

The InChIKey is CQVCPSUMZXOSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO9/c1-33(2)13-6-14-39-28-17-20(16-27(37-4)30(28)38-5)15-24-29(21-7-12-25-26(18-21)41-19-40-25)31(34)42-32(24,35)22-8-10-23(36-3)11-9-22/h7-12,16-18,35H,6,13-15,19H2,1-5H3.

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

3-(1,3-benzodioxol-5-yl)-4-[[3-[3-(dimethylamino)propoxy]-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one has a molecular weight of 577.63 g/mol, XLogP of 4.17, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-4-[[3-[3-(dimethylamino)propoxy]-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one is sourced from PubChem (CID 10555191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).