2-[7-(4-methoxyphenyl)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]furo[2,3-e][1]benzofuran-8-yl]acetic acid

C29H24O9 — CID 162938419

About 2-[7-(4-methoxyphenyl)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]furo[2,3-e][1]benzofuran-8-yl]acetic acid

2-[7-(4-methoxyphenyl)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]furo[2,3-e][1]benzofuran-8-yl]acetic acid (PubChem CID 162938419) has the molecular formula C29H24O9 and a molecular weight of 516.50 g/mol. Its IUPAC name is 2-[7-(4-methoxyphenyl)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]furo[2,3-e][1]benzofuran-8-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-(4-methoxyphenyl)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]furo[2,3-e][1]benzofuran-8-yl]acetic acid
• PubChem CID: 162938419
• Molecular Formula: C29H24O9
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.14
• IUPAC Name: 2-[7-(4-methoxyphenyl)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]furo[2,3-e][1]benzofuran-8-yl]acetic acid
• SMILES: COc1ccc(-c2oc3ccc4c(c3c2CC(=O)O)OC(=Cc2ccc(OC)c(OC)c2OC)C4=O)cc1
• InChI: InChI=1S/C29H24O9/c1-33-17-8-5-15(6-9-17)26-19(14-23(30)31)24-20(37-26)12-10-18-25(32)22(38-28(18)24)13-16-7-11-21(34-2)29(36-4)27(16)35-3/h5-13H,14H2,1-4H3,(H,30,31)
• InChIKey: UPBFGGZMNSVQEG-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 113.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-methoxyphenyl)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]furo[2,3-e][1]benzofuran-8-yl]acetic acid?

The IUPAC name of 2-[7-(4-methoxyphenyl)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]furo[2,3-e][1]benzofuran-8-yl]acetic acid (CID 162938419) is 2-[7-(4-methoxyphenyl)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]furo[2,3-e][1]benzofuran-8-yl]acetic acid.

What is the SMILES notation for 2-[7-(4-methoxyphenyl)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]furo[2,3-e][1]benzofuran-8-yl]acetic acid?

The canonical SMILES for 2-[7-(4-methoxyphenyl)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]furo[2,3-e][1]benzofuran-8-yl]acetic acid is COc1ccc(-c2oc3ccc4c(c3c2CC(=O)O)OC(=Cc2ccc(OC)c(OC)c2OC)C4=O)cc1.

What is the InChIKey of 2-[7-(4-methoxyphenyl)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]furo[2,3-e][1]benzofuran-8-yl]acetic acid?

The InChIKey is UPBFGGZMNSVQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O9/c1-33-17-8-5-15(6-9-17)26-19(14-23(30)31)24-20(37-26)12-10-18-25(32)22(38-28(18)24)13-16-7-11-21(34-2)29(36-4)27(16)35-3/h5-13H,14H2,1-4H3,(H,30,31).

What are the key properties of 2-[7-(4-methoxyphenyl)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]furo[2,3-e][1]benzofuran-8-yl]acetic acid?

2-[7-(4-methoxyphenyl)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]furo[2,3-e][1]benzofuran-8-yl]acetic acid has a molecular weight of 516.50 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-methoxyphenyl)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]furo[2,3-e][1]benzofuran-8-yl]acetic acid is sourced from PubChem (CID 162938419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).