5-[(Z)-2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]ethenyl]-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylic acid

C29H24O11 — CID 132967305

About 5-[(Z)-2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]ethenyl]-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylic acid

5-[(Z)-2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]ethenyl]-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylic acid (PubChem CID 132967305) has the molecular formula C29H24O11 and a molecular weight of 548.50 g/mol. Its IUPAC name is 5-[(Z)-2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]ethenyl]-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(Z)-2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]ethenyl]-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylic acid
• PubChem CID: 132967305
• Molecular Formula: C29H24O11
• Molecular Weight: 548.50 g/mol
• Exact Mass: 548.13
• IUPAC Name: 5-[(Z)-2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]ethenyl]-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylic acid
• SMILES: COc1cc(C2Oc3ccc(/C=C(\Oc4ccc(/C=C/C(=O)O)cc4OC)C(=O)O)cc3C2C(=O)O)ccc1O
• InChI: InChI=1S/C29H24O11/c1-37-22-14-17(6-7-19(22)30)27-26(29(35)36)18-11-16(4-8-20(18)40-27)13-24(28(33)34)39-21-9-3-15(5-10-25(31)32)12-23(21)38-2/h3-14,26-27,30H,1-2H3,(H,31,32)(H,33,34)(H,35,36)/b10-5+,24-13-
• InChIKey: ZMBAKBKNEXLGCT-RAWOYRKCSA-N
• XLogP: 4.31
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.50
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]ethenyl]-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylic acid?

The IUPAC name of 5-[(Z)-2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]ethenyl]-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylic acid (CID 132967305) is 5-[(Z)-2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]ethenyl]-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylic acid.

What is the SMILES notation for 5-[(Z)-2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]ethenyl]-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylic acid?

The canonical SMILES for 5-[(Z)-2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]ethenyl]-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylic acid is COc1cc(C2Oc3ccc(/C=C(\Oc4ccc(/C=C/C(=O)O)cc4OC)C(=O)O)cc3C2C(=O)O)ccc1O.

What is the InChIKey of 5-[(Z)-2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]ethenyl]-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylic acid?

The InChIKey is ZMBAKBKNEXLGCT-RAWOYRKCSA-N. The full InChI is InChI=1S/C29H24O11/c1-37-22-14-17(6-7-19(22)30)27-26(29(35)36)18-11-16(4-8-20(18)40-27)13-24(28(33)34)39-21-9-3-15(5-10-25(31)32)12-23(21)38-2/h3-14,26-27,30H,1-2H3,(H,31,32)(H,33,34)(H,35,36)/b10-5+,24-13-.

What are the key properties of 5-[(Z)-2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]ethenyl]-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylic acid?

5-[(Z)-2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]ethenyl]-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylic acid has a molecular weight of 548.50 g/mol, XLogP of 4.31, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]ethenyl]-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 132967305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).