2-[5-[1,3-dioxol-4-yl-[2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]-(4-methylphenyl)methyl]-2,3-dimethoxyphenoxy]acetic acid

C32H30O11 — CID 57092708

About 2-[5-[1,3-dioxol-4-yl-[2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]-(4-methylphenyl)methyl]-2,3-dimethoxyphenoxy]acetic acid

2-[5-[1,3-dioxol-4-yl-[2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]-(4-methylphenyl)methyl]-2,3-dimethoxyphenoxy]acetic acid (PubChem CID 57092708) has the molecular formula C32H30O11 and a molecular weight of 590.58 g/mol. Its IUPAC name is 2-[5-[1,3-dioxol-4-yl-[2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]-(4-methylphenyl)methyl]-2,3-dimethoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[1,3-dioxol-4-yl-[2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]-(4-methylphenyl)methyl]-2,3-dimethoxyphenoxy]acetic acid
• PubChem CID: 57092708
• Molecular Formula: C32H30O11
• Molecular Weight: 590.58 g/mol
• Exact Mass: 590.18
• IUPAC Name: 2-[5-[1,3-dioxol-4-yl-[2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]-(4-methylphenyl)methyl]-2,3-dimethoxyphenoxy]acetic acid
• SMILES: COc1ccc(C2(O)OC(=O)C=C2C(C2=COCO2)(c2ccc(C)cc2)c2cc(OC)c(OC)c(OCC(=O)O)c2)cc1
• InChI: InChI=1S/C32H30O11/c1-19-5-7-20(8-6-19)31(27-16-40-18-42-27,22-13-24(38-3)30(39-4)25(14-22)41-17-28(33)34)26-15-29(35)43-32(26,36)21-9-11-23(37-2)12-10-21/h5-16,36H,17-18H2,1-4H3,(H,33,34)
• InChIKey: PNRYCXZKPGKPRX-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 139.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.58
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1,3-dioxol-4-yl-[2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]-(4-methylphenyl)methyl]-2,3-dimethoxyphenoxy]acetic acid?

The IUPAC name of 2-[5-[1,3-dioxol-4-yl-[2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]-(4-methylphenyl)methyl]-2,3-dimethoxyphenoxy]acetic acid (CID 57092708) is 2-[5-[1,3-dioxol-4-yl-[2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]-(4-methylphenyl)methyl]-2,3-dimethoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[5-[1,3-dioxol-4-yl-[2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]-(4-methylphenyl)methyl]-2,3-dimethoxyphenoxy]acetic acid?

The canonical SMILES for 2-[5-[1,3-dioxol-4-yl-[2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]-(4-methylphenyl)methyl]-2,3-dimethoxyphenoxy]acetic acid is COc1ccc(C2(O)OC(=O)C=C2C(C2=COCO2)(c2ccc(C)cc2)c2cc(OC)c(OC)c(OCC(=O)O)c2)cc1.

What is the InChIKey of 2-[5-[1,3-dioxol-4-yl-[2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]-(4-methylphenyl)methyl]-2,3-dimethoxyphenoxy]acetic acid?

The InChIKey is PNRYCXZKPGKPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O11/c1-19-5-7-20(8-6-19)31(27-16-40-18-42-27,22-13-24(38-3)30(39-4)25(14-22)41-17-28(33)34)26-15-29(35)43-32(26,36)21-9-11-23(37-2)12-10-21/h5-16,36H,17-18H2,1-4H3,(H,33,34).

What are the key properties of 2-[5-[1,3-dioxol-4-yl-[2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]-(4-methylphenyl)methyl]-2,3-dimethoxyphenoxy]acetic acid?

2-[5-[1,3-dioxol-4-yl-[2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]-(4-methylphenyl)methyl]-2,3-dimethoxyphenoxy]acetic acid has a molecular weight of 590.58 g/mol, XLogP of 3.94, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1,3-dioxol-4-yl-[2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]-(4-methylphenyl)methyl]-2,3-dimethoxyphenoxy]acetic acid is sourced from PubChem (CID 57092708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).