[(2Z)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate

C29H28O10 — CID 95397768

About [(2Z)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate

[(2Z)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate (PubChem CID 95397768) has the molecular formula C29H28O10 and a molecular weight of 536.53 g/mol. Its IUPAC name is [(2Z)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [(2Z)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
• PubChem CID: 95397768
• Molecular Formula: C29H28O10
• Molecular Weight: 536.53 g/mol
• Exact Mass: 536.17
• IUPAC Name: [(2Z)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
• SMILES: COc1cc(C(=O)Oc2ccc3c(c2C)O/C(=C\c2ccc(OC)c(OC)c2OC)C3=O)cc(OC)c1OC
• InChI: InChI=1S/C29H28O10/c1-15-19(39-29(31)17-13-22(33-3)27(36-6)23(14-17)34-4)11-9-18-24(30)21(38-25(15)18)12-16-8-10-20(32-2)28(37-7)26(16)35-5/h8-14H,1-7H3/b21-12-
• InChIKey: HSTBYDQIKCDBPL-MTJSOVHGSA-N
• XLogP: 4.88
• TPSA: 107.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.53
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate?

The IUPAC name of [(2Z)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate (CID 95397768) is [(2Z)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate.

What is the SMILES notation for [(2Z)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate?

The canonical SMILES for [(2Z)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccc3c(c2C)O/C(=C\c2ccc(OC)c(OC)c2OC)C3=O)cc(OC)c1OC.

What is the InChIKey of [(2Z)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate?

The InChIKey is HSTBYDQIKCDBPL-MTJSOVHGSA-N. The full InChI is InChI=1S/C29H28O10/c1-15-19(39-29(31)17-13-22(33-3)27(36-6)23(14-17)34-4)11-9-18-24(30)21(38-25(15)18)12-16-8-10-20(32-2)28(37-7)26(16)35-5/h8-14H,1-7H3/b21-12-.

What are the key properties of [(2Z)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate?

[(2Z)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 536.53 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 95397768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).