4-oxo-3-phenyl-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde

C15H12O3 — CID 56647978

IUPAC4-oxo-3-phenyl-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde
SMILESO=Cc1oc2c(c1-c1ccccc1)C(=O)CCC2
InChIInChI=1S/C15H12O3/c16-9-13-14(10-5-2-1-3-6-10)15-11(17)7-4-8-12(15)18-13/h1-3,5-6,9H,4,7-8H2
InChIKeyABACEDJBZGXKQL-UHFFFAOYSA-N
MW240.26 g/mol
LogP3.28
Rot. Bonds2

About 4-oxo-3-phenyl-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde

4-oxo-3-phenyl-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde (PubChem CID 56647978) has the molecular formula C15H12O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 4-oxo-3-phenyl-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde.

Molecular Properties

Compound Name4-oxo-3-phenyl-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde
PubChem CID56647978
Molecular FormulaC15H12O3
Molecular Weight240.26 g/mol
Exact Mass240.08
IUPAC Name4-oxo-3-phenyl-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde
SMILESO=Cc1oc2c(c1-c1ccccc1)C(=O)CCC2
InChIInChI=1S/C15H12O3/c16-9-13-14(10-5-2-1-3-6-10)15-11(17)7-4-8-12(15)18-13/h1-3,5-6,9H,4,7-8H2
InChIKeyABACEDJBZGXKQL-UHFFFAOYSA-N
XLogP3.28
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-phenyl-6,7-dihydro-5H-1-benzofuran-4-one
CID 102475018
3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde
CID 56647977
4-hydroxy-3-phenyl-1,6,7,8-tetrahydroquinoline-2,5-dione
CID 54695659
2-methyl-3-naphthalen-1-yl-6,7-dihydro-5H-1-benzofuran-4-one
CID 102475019
3-(3-ethenylphenyl)-6,7-dihydro-5H-1-benzofuran-4-one
CID 56640290
2,3-diphenylcyclohex-2-en-1-one
CID 2748361
3-benzhydryl-4-hydroxy-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-2,5-dione
CID 70199825
5-(dimethylamino)-3-methyl-4-phenylfuran-2-carbaldehyde
CID 122219571
7,8-dihydro-6H-thieno[2,3-c]chromene-4,9-dione
CID 165135440
4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylic acid
CID 713937
1,1'-biphenyl;cyclooctanone
CID 90108767
9-methyl-2,3-dihydro-1H-phenanthren-4-one
CID 24975203

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-phenyl-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde?
The IUPAC name of 4-oxo-3-phenyl-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde (CID 56647978) is 4-oxo-3-phenyl-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde.
What is the SMILES notation for 4-oxo-3-phenyl-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde?
The canonical SMILES for 4-oxo-3-phenyl-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde is O=Cc1oc2c(c1-c1ccccc1)C(=O)CCC2.
What is the InChIKey of 4-oxo-3-phenyl-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde?
The InChIKey is ABACEDJBZGXKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3/c16-9-13-14(10-5-2-1-3-6-10)15-11(17)7-4-8-12(15)18-13/h1-3,5-6,9H,4,7-8H2.
What are the key properties of 4-oxo-3-phenyl-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde?
4-oxo-3-phenyl-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde has a molecular weight of 240.26 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-phenyl-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde is sourced from PubChem (CID 56647978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).