2-[(3,4-dimethoxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3-one

C19H18O6 — CID 42607782

IUPAC2-[(3,4-dimethoxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3-one
SMILESCOc1cc(OC)c2c(c1)OC(=Cc1ccc(OC)c(OC)c1)C2=O
InChIInChI=1S/C19H18O6/c1-21-12-9-15(24-4)18-16(10-12)25-17(19(18)20)8-11-5-6-13(22-2)14(7-11)23-3/h5-10H,1-4H3
InChIKeyCVKDSGICIOMAGA-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.34
Rot. Bonds5

About 2-[(3,4-dimethoxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3-one

2-[(3,4-dimethoxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3-one (PubChem CID 42607782) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3-one
PubChem CID42607782
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name2-[(3,4-dimethoxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3-one
SMILESCOc1cc(OC)c2c(c1)OC(=Cc1ccc(OC)c(OC)c1)C2=O
InChIInChI=1S/C19H18O6/c1-21-12-9-15(24-4)18-16(10-12)25-17(19(18)20)8-11-5-6-13(22-2)14(7-11)23-3/h5-10H,1-4H3
InChIKeyCVKDSGICIOMAGA-UHFFFAOYSA-N
XLogP3.34
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3-one?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3-one (CID 42607782) is 2-[(3,4-dimethoxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3-one.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3-one?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3-one is COc1cc(OC)c2c(c1)OC(=Cc1ccc(OC)c(OC)c1)C2=O.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3-one?
The InChIKey is CVKDSGICIOMAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O6/c1-21-12-9-15(24-4)18-16(10-12)25-17(19(18)20)8-11-5-6-13(22-2)14(7-11)23-3/h5-10H,1-4H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3-one?
2-[(3,4-dimethoxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3-one has a molecular weight of 342.35 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3-one is sourced from PubChem (CID 42607782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).