2-benzyl-6,7-dimethoxy-1-benzofuran-4-carbaldehyde

C18H16O4 — CID 22180849

IUPAC2-benzyl-6,7-dimethoxy-1-benzofuran-4-carbaldehyde
SMILESCOc1cc(C=O)c2cc(Cc3ccccc3)oc2c1OC
InChIInChI=1S/C18H16O4/c1-20-16-9-13(11-19)15-10-14(22-17(15)18(16)21-2)8-12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3
InChIKeyHYUDCYSBKNYKBO-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.85
Rot. Bonds5

About 2-benzyl-6,7-dimethoxy-1-benzofuran-4-carbaldehyde

2-benzyl-6,7-dimethoxy-1-benzofuran-4-carbaldehyde (PubChem CID 22180849) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-benzyl-6,7-dimethoxy-1-benzofuran-4-carbaldehyde.

Molecular Properties

Compound Name2-benzyl-6,7-dimethoxy-1-benzofuran-4-carbaldehyde
PubChem CID22180849
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name2-benzyl-6,7-dimethoxy-1-benzofuran-4-carbaldehyde
SMILESCOc1cc(C=O)c2cc(Cc3ccccc3)oc2c1OC
InChIInChI=1S/C18H16O4/c1-20-16-9-13(11-19)15-10-14(22-17(15)18(16)21-2)8-12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3
InChIKeyHYUDCYSBKNYKBO-UHFFFAOYSA-N
XLogP3.85
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6,7-dimethoxy-1-benzofuran-4-carbaldehyde?
The IUPAC name of 2-benzyl-6,7-dimethoxy-1-benzofuran-4-carbaldehyde (CID 22180849) is 2-benzyl-6,7-dimethoxy-1-benzofuran-4-carbaldehyde.
What is the SMILES notation for 2-benzyl-6,7-dimethoxy-1-benzofuran-4-carbaldehyde?
The canonical SMILES for 2-benzyl-6,7-dimethoxy-1-benzofuran-4-carbaldehyde is COc1cc(C=O)c2cc(Cc3ccccc3)oc2c1OC.
What is the InChIKey of 2-benzyl-6,7-dimethoxy-1-benzofuran-4-carbaldehyde?
The InChIKey is HYUDCYSBKNYKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-20-16-9-13(11-19)15-10-14(22-17(15)18(16)21-2)8-12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3.
What are the key properties of 2-benzyl-6,7-dimethoxy-1-benzofuran-4-carbaldehyde?
2-benzyl-6,7-dimethoxy-1-benzofuran-4-carbaldehyde has a molecular weight of 296.32 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6,7-dimethoxy-1-benzofuran-4-carbaldehyde is sourced from PubChem (CID 22180849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).