[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate

C34H28O7 — CID 6126317

About [2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate

[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 6126317) has the molecular formula C34H28O7 and a molecular weight of 548.59 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: [2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
• PubChem CID: 6126317
• Molecular Formula: C34H28O7
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.18
• IUPAC Name: [2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
• SMILES: CCOc1ccc2oc(-c3ccccc3)c(C(=O)Oc3ccc(/C=C/C(=O)c4ccc(OC)cc4)cc3OC)c2c1
• InChI: InChI=1S/C34H28O7/c1-4-39-26-16-19-29-27(21-26)32(33(40-29)24-8-6-5-7-9-24)34(36)41-30-18-11-22(20-31(30)38-3)10-17-28(35)23-12-14-25(37-2)15-13-23/h5-21H,4H2,1-3H3/b17-10+
• InChIKey: AXLNZXLEYGZILL-LICLKQGHSA-N
• XLogP: 7.63
• TPSA: 84.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate?

The IUPAC name of [2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate (CID 6126317) is [2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate.

What is the SMILES notation for [2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate?

The canonical SMILES for [2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate is CCOc1ccc2oc(-c3ccccc3)c(C(=O)Oc3ccc(/C=C/C(=O)c4ccc(OC)cc4)cc3OC)c2c1.

What is the InChIKey of [2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate?

The InChIKey is AXLNZXLEYGZILL-LICLKQGHSA-N. The full InChI is InChI=1S/C34H28O7/c1-4-39-26-16-19-29-27(21-26)32(33(40-29)24-8-6-5-7-9-24)34(36)41-30-18-11-22(20-31(30)38-3)10-17-28(35)23-12-14-25(37-2)15-13-23/h5-21H,4H2,1-3H3/b17-10+.

What are the key properties of [2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate?

[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 548.59 g/mol, XLogP of 7.63, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 6126317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).