2-oxo-2-(7-phenylmethoxy-2-benzofuran-1-yl)acetaldehyde

C17H12O4 — CID 174940622

IUPAC2-oxo-2-(7-phenylmethoxy-2-benzofuran-1-yl)acetaldehyde
SMILESO=CC(=O)c1occ2cccc(OCc3ccccc3)c12
InChIInChI=1S/C17H12O4/c18-9-14(19)17-16-13(11-21-17)7-4-8-15(16)20-10-12-5-2-1-3-6-12/h1-9,11H,10H2
InChIKeyPQPHVSXNKBDSIP-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.39
Rot. Bonds5

About 2-oxo-2-(7-phenylmethoxy-2-benzofuran-1-yl)acetaldehyde

2-oxo-2-(7-phenylmethoxy-2-benzofuran-1-yl)acetaldehyde (PubChem CID 174940622) has the molecular formula C17H12O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-oxo-2-(7-phenylmethoxy-2-benzofuran-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-oxo-2-(7-phenylmethoxy-2-benzofuran-1-yl)acetaldehyde
PubChem CID174940622
Molecular FormulaC17H12O4
Molecular Weight280.28 g/mol
Exact Mass280.07
IUPAC Name2-oxo-2-(7-phenylmethoxy-2-benzofuran-1-yl)acetaldehyde
SMILESO=CC(=O)c1occ2cccc(OCc3ccccc3)c12
InChIInChI=1S/C17H12O4/c18-9-14(19)17-16-13(11-21-17)7-4-8-15(16)20-10-12-5-2-1-3-6-12/h1-9,11H,10H2
InChIKeyPQPHVSXNKBDSIP-UHFFFAOYSA-N
XLogP3.39
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-oxo-2-(7-phenylmethoxy-2-benzofuran-1-yl)acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(7-phenylmethoxy-2-benzofuran-1-yl)acetaldehyde?
The IUPAC name of 2-oxo-2-(7-phenylmethoxy-2-benzofuran-1-yl)acetaldehyde (CID 174940622) is 2-oxo-2-(7-phenylmethoxy-2-benzofuran-1-yl)acetaldehyde.
What is the SMILES notation for 2-oxo-2-(7-phenylmethoxy-2-benzofuran-1-yl)acetaldehyde?
The canonical SMILES for 2-oxo-2-(7-phenylmethoxy-2-benzofuran-1-yl)acetaldehyde is O=CC(=O)c1occ2cccc(OCc3ccccc3)c12.
What is the InChIKey of 2-oxo-2-(7-phenylmethoxy-2-benzofuran-1-yl)acetaldehyde?
The InChIKey is PQPHVSXNKBDSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O4/c18-9-14(19)17-16-13(11-21-17)7-4-8-15(16)20-10-12-5-2-1-3-6-12/h1-9,11H,10H2.
What are the key properties of 2-oxo-2-(7-phenylmethoxy-2-benzofuran-1-yl)acetaldehyde?
2-oxo-2-(7-phenylmethoxy-2-benzofuran-1-yl)acetaldehyde has a molecular weight of 280.28 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(7-phenylmethoxy-2-benzofuran-1-yl)acetaldehyde is sourced from PubChem (CID 174940622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).