5-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-4-yl)furan-2-carbaldehyde

C15H12O6 — CID 169334391

IUPAC5-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-4-yl)furan-2-carbaldehyde
SMILESCOc1cc2c(c(-c3ccc(C=O)o3)c1OC)C(=O)OC2
InChIInChI=1S/C15H12O6/c1-18-11-5-8-7-20-15(17)12(8)13(14(11)19-2)10-4-3-9(6-16)21-10/h3-6H,7H2,1-2H3
InChIKeyPBUPEDPHYZGZQR-UHFFFAOYSA-N
MW288.25 g/mol
LogP2.45
Rot. Bonds4

About 5-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-4-yl)furan-2-carbaldehyde

5-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-4-yl)furan-2-carbaldehyde (PubChem CID 169334391) has the molecular formula C15H12O6 and a molecular weight of 288.25 g/mol. Its IUPAC name is 5-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-4-yl)furan-2-carbaldehyde.

Molecular Properties

Compound Name5-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-4-yl)furan-2-carbaldehyde
PubChem CID169334391
Molecular FormulaC15H12O6
Molecular Weight288.25 g/mol
Exact Mass288.06
IUPAC Name5-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-4-yl)furan-2-carbaldehyde
SMILESCOc1cc2c(c(-c3ccc(C=O)o3)c1OC)C(=O)OC2
InChIInChI=1S/C15H12O6/c1-18-11-5-8-7-20-15(17)12(8)13(14(11)19-2)10-4-3-9(6-16)21-10/h3-6H,7H2,1-2H3
InChIKeyPBUPEDPHYZGZQR-UHFFFAOYSA-N
XLogP2.45
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-4-yl)furan-2-carbaldehyde?
The IUPAC name of 5-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-4-yl)furan-2-carbaldehyde (CID 169334391) is 5-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-4-yl)furan-2-carbaldehyde.
What is the SMILES notation for 5-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-4-yl)furan-2-carbaldehyde?
The canonical SMILES for 5-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-4-yl)furan-2-carbaldehyde is COc1cc2c(c(-c3ccc(C=O)o3)c1OC)C(=O)OC2.
What is the InChIKey of 5-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-4-yl)furan-2-carbaldehyde?
The InChIKey is PBUPEDPHYZGZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O6/c1-18-11-5-8-7-20-15(17)12(8)13(14(11)19-2)10-4-3-9(6-16)21-10/h3-6H,7H2,1-2H3.
What are the key properties of 5-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-4-yl)furan-2-carbaldehyde?
5-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-4-yl)furan-2-carbaldehyde has a molecular weight of 288.25 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-4-yl)furan-2-carbaldehyde is sourced from PubChem (CID 169334391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).