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

C29H27FO9 — CID 45257114

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

3-(1,3-benzodioxol-5-yl)-4-[[3-(2-fluoroethoxy)-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (PubChem CID 45257114) has the molecular formula C29H27FO9 and a molecular weight of 538.52 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[[3-(2-fluoroethoxy)-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-4-[[3-(2-fluoroethoxy)-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
• PubChem CID: 45257114
• Molecular Formula: C29H27FO9
• Molecular Weight: 538.52 g/mol
• Exact Mass: 538.16
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-4-[[3-(2-fluoroethoxy)-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(OCCF)c2)cc1
• InChI: InChI=1S/C29H27FO9/c1-33-20-7-5-19(6-8-20)29(32)21(12-17-13-24(34-2)27(35-3)25(14-17)36-11-10-30)26(28(31)39-29)18-4-9-22-23(15-18)38-16-37-22/h4-9,13-15,32H,10-12,16H2,1-3H3
• InChIKey: LJYBPMRPPBTBRX-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 101.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.52
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[[3-(2-fluoroethoxy)-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (CID 45257114) is 3-(1,3-benzodioxol-5-yl)-4-[[3-(2-fluoroethoxy)-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-(2-fluoroethoxy)-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[[3-(2-fluoroethoxy)-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(OCCF)c2)cc1.

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

The InChIKey is LJYBPMRPPBTBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FO9/c1-33-20-7-5-19(6-8-20)29(32)21(12-17-13-24(34-2)27(35-3)25(14-17)36-11-10-30)26(28(31)39-29)18-4-9-22-23(15-18)38-16-37-22/h4-9,13-15,32H,10-12,16H2,1-3H3.

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

3-(1,3-benzodioxol-5-yl)-4-[[3-(2-fluoroethoxy)-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one has a molecular weight of 538.52 g/mol, XLogP of 4.19, 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)-4-[[3-(2-fluoroethoxy)-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one is sourced from PubChem (CID 45257114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).