[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate

C34H26O7 — CID 19260999

About [(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate

[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate (PubChem CID 19260999) has the molecular formula C34H26O7 and a molecular weight of 546.58 g/mol. Its IUPAC name is [(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: [(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
• PubChem CID: 19260999
• Molecular Formula: C34H26O7
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.17
• IUPAC Name: [(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
• SMILES: CCOc1ccc(/C=C2\Oc3cc(OC(=O)c4c(C)oc5ccc(OCc6ccccc6)cc45)ccc3C2=O)cc1
• InChI: InChI=1S/C34H26O7/c1-3-37-24-11-9-22(10-12-24)17-31-33(35)27-15-13-26(19-30(27)41-31)40-34(36)32-21(2)39-29-16-14-25(18-28(29)32)38-20-23-7-5-4-6-8-23/h4-19H,3,20H2,1-2H3/b31-17-
• InChIKey: LSLQBVPHWILYJY-LJUMEUDFSA-N
• XLogP: 7.55
• TPSA: 84.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	7.55
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 [(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate?

The IUPAC name of [(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate (CID 19260999) is [(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate.

What is the SMILES notation for [(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate?

The canonical SMILES for [(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate is CCOc1ccc(/C=C2\Oc3cc(OC(=O)c4c(C)oc5ccc(OCc6ccccc6)cc45)ccc3C2=O)cc1.

What is the InChIKey of [(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate?

The InChIKey is LSLQBVPHWILYJY-LJUMEUDFSA-N. The full InChI is InChI=1S/C34H26O7/c1-3-37-24-11-9-22(10-12-24)17-31-33(35)27-15-13-26(19-30(27)41-31)40-34(36)32-21(2)39-29-16-14-25(18-28(29)32)38-20-23-7-5-4-6-8-23/h4-19H,3,20H2,1-2H3/b31-17-.

What are the key properties of [(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate?

[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate has a molecular weight of 546.58 g/mol, XLogP of 7.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate is sourced from PubChem (CID 19260999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).