[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate

C34H28O7 — CID 6126309

About [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate

[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate (PubChem CID 6126309) has the molecular formula C34H28O7 and a molecular weight of 548.59 g/mol. Its IUPAC name is [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
• PubChem CID: 6126309
• Molecular Formula: C34H28O7
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.18
• IUPAC Name: [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
• SMILES: COc1ccc(OC)c(C(=O)/C=C/c2ccc(OC(=O)c3c(C)oc4ccc(OCc5ccccc5)cc34)cc2)c1
• InChI: InChI=1S/C34H28O7/c1-22-33(29-20-27(15-18-32(29)40-22)39-21-24-7-5-4-6-8-24)34(36)41-25-12-9-23(10-13-25)11-16-30(35)28-19-26(37-2)14-17-31(28)38-3/h4-20H,21H2,1-3H3/b16-11+
• InChIKey: INHRSEUYBVOFLJ-LFIBNONCSA-N
• XLogP: 7.45
• 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	7.45
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 [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate?

The IUPAC name of [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate (CID 6126309) is [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate.

What is the SMILES notation for [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate?

The canonical SMILES for [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate is COc1ccc(OC)c(C(=O)/C=C/c2ccc(OC(=O)c3c(C)oc4ccc(OCc5ccccc5)cc34)cc2)c1.

What is the InChIKey of [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate?

The InChIKey is INHRSEUYBVOFLJ-LFIBNONCSA-N. The full InChI is InChI=1S/C34H28O7/c1-22-33(29-20-27(15-18-32(29)40-22)39-21-24-7-5-4-6-8-24)34(36)41-25-12-9-23(10-13-25)11-16-30(35)28-19-26(37-2)14-17-31(28)38-3/h4-20H,21H2,1-3H3/b16-11+.

What are the key properties of [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate?

[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate has a molecular weight of 548.59 g/mol, XLogP of 7.45, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate is sourced from PubChem (CID 6126309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).