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

C34H37NO10 — CID 10746431

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

3-(1,3-benzodioxol-5-yl)-4-[[3,4-dimethoxy-5-(3-morpholin-4-ylpropoxy)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (PubChem CID 10746431) has the molecular formula C34H37NO10 and a molecular weight of 619.67 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[[3,4-dimethoxy-5-(3-morpholin-4-ylpropoxy)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-morpholin-4-ylpropoxy)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
• PubChem CID: 10746431
• Molecular Formula: C34H37NO10
• Molecular Weight: 619.67 g/mol
• Exact Mass: 619.24
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-4-[[3,4-dimethoxy-5-(3-morpholin-4-ylpropoxy)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(OCCCN3CCOCC3)c2)cc1
• InChI: InChI=1S/C34H37NO10/c1-38-25-8-6-24(7-9-25)34(37)26(31(33(36)45-34)23-5-10-27-28(20-23)44-21-43-27)17-22-18-29(39-2)32(40-3)30(19-22)42-14-4-11-35-12-15-41-16-13-35/h5-10,18-20,37H,4,11-17,21H2,1-3H3
• InChIKey: INTTYORIUAYXMN-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 114.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.67
LogP ≤ 5	3.94
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-morpholin-4-ylpropoxy)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-morpholin-4-ylpropoxy)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (CID 10746431) is 3-(1,3-benzodioxol-5-yl)-4-[[3,4-dimethoxy-5-(3-morpholin-4-ylpropoxy)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-morpholin-4-ylpropoxy)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-morpholin-4-ylpropoxy)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(OCCCN3CCOCC3)c2)cc1.

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

The InChIKey is INTTYORIUAYXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO10/c1-38-25-8-6-24(7-9-25)34(37)26(31(33(36)45-34)23-5-10-27-28(20-23)44-21-43-27)17-22-18-29(39-2)32(40-3)30(19-22)42-14-4-11-35-12-15-41-16-13-35/h5-10,18-20,37H,4,11-17,21H2,1-3H3.

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

3-(1,3-benzodioxol-5-yl)-4-[[3,4-dimethoxy-5-(3-morpholin-4-ylpropoxy)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one has a molecular weight of 619.67 g/mol, XLogP of 3.94, 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-morpholin-4-ylpropoxy)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one is sourced from PubChem (CID 10746431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).