[2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] 3,5-dimethoxybenzoate

C28H22O7 — CID 163040422

About [2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] 3,5-dimethoxybenzoate

[2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] 3,5-dimethoxybenzoate (PubChem CID 163040422) has the molecular formula C28H22O7 and a molecular weight of 470.48 g/mol. Its IUPAC name is [2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] 3,5-dimethoxybenzoate.

Molecular Properties

• Compound Name: [2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] 3,5-dimethoxybenzoate
• PubChem CID: 163040422
• Molecular Formula: C28H22O7
• Molecular Weight: 470.48 g/mol
• Exact Mass: 470.14
• IUPAC Name: [2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] 3,5-dimethoxybenzoate
• SMILES: COc1cc(OC)cc(C(=O)Oc2ccc3c(c2)OC(=CC2=Cc4ccccc4O[C@@H]2C)C3=O)c1
• InChI: InChI=1S/C28H22O7/c1-16-18(10-17-6-4-5-7-24(17)33-16)13-26-27(29)23-9-8-20(15-25(23)35-26)34-28(30)19-11-21(31-2)14-22(12-19)32-3/h4-16H,1-3H3/t16-/m1/s1
• InChIKey: WEZVXOOBHREKHT-MRXNPFEDSA-N
• XLogP: 5.25
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.48
LogP ≤ 5	5.25
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-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] 3,5-dimethoxybenzoate?

The IUPAC name of [2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] 3,5-dimethoxybenzoate (CID 163040422) is [2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] 3,5-dimethoxybenzoate.

What is the SMILES notation for [2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] 3,5-dimethoxybenzoate?

The canonical SMILES for [2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)Oc2ccc3c(c2)OC(=CC2=Cc4ccccc4O[C@@H]2C)C3=O)c1.

What is the InChIKey of [2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] 3,5-dimethoxybenzoate?

The InChIKey is WEZVXOOBHREKHT-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H22O7/c1-16-18(10-17-6-4-5-7-24(17)33-16)13-26-27(29)23-9-8-20(15-25(23)35-26)34-28(30)19-11-21(31-2)14-22(12-19)32-3/h4-16H,1-3H3/t16-/m1/s1.

What are the key properties of [2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] 3,5-dimethoxybenzoate?

[2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] 3,5-dimethoxybenzoate has a molecular weight of 470.48 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] 3,5-dimethoxybenzoate is sourced from PubChem (CID 163040422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).