[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate

C33H26O7 — CID 6126185

About [4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate

[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 6126185) has the molecular formula C33H26O7 and a molecular weight of 534.56 g/mol. Its IUPAC name is [4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: [4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
• PubChem CID: 6126185
• Molecular Formula: C33H26O7
• Molecular Weight: 534.56 g/mol
• Exact Mass: 534.17
• IUPAC Name: [4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(OC(=O)c3c(-c4ccccc4)oc4ccc(OC)cc34)cc2)c(OC)c1
• InChI: InChI=1S/C33H26O7/c1-36-25-16-18-29-27(19-25)31(32(40-29)23-7-5-4-6-8-23)33(35)39-24-13-9-21(10-14-24)28(34)17-12-22-11-15-26(37-2)20-30(22)38-3/h4-20H,1-3H3/b17-12+
• InChIKey: AQNJVBMCFUENGW-SFQUDFHCSA-N
• XLogP: 7.24
• TPSA: 84.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.56
LogP ≤ 5	7.24
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-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate?

The IUPAC name of [4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate (CID 6126185) is [4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate.

What is the SMILES notation for [4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate?

The canonical SMILES for [4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate is COc1ccc(/C=C/C(=O)c2ccc(OC(=O)c3c(-c4ccccc4)oc4ccc(OC)cc34)cc2)c(OC)c1.

What is the InChIKey of [4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate?

The InChIKey is AQNJVBMCFUENGW-SFQUDFHCSA-N. The full InChI is InChI=1S/C33H26O7/c1-36-25-16-18-29-27(19-25)31(32(40-29)23-7-5-4-6-8-23)33(35)39-24-13-9-21(10-14-24)28(34)17-12-22-11-15-26(37-2)20-30(22)38-3/h4-20H,1-3H3/b17-12+.

What are the key properties of [4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate?

[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 534.56 g/mol, XLogP of 7.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 6126185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).