5-phenyl-4,5-dihydro-3H-1-benzoxepin-2-one

C16H14O2 — CID 14664442

IUPAC5-phenyl-4,5-dihydro-3H-1-benzoxepin-2-one
SMILESO=C1CCC(c2ccccc2)c2ccccc2O1
InChIInChI=1S/C16H14O2/c17-16-11-10-13(12-6-2-1-3-7-12)14-8-4-5-9-15(14)18-16/h1-9,13H,10-11H2
InChIKeyNAHLFAXKUFHXAG-UHFFFAOYSA-N
MW238.29 g/mol
LogP3.52
Rot. Bonds1

About 5-phenyl-4,5-dihydro-3H-1-benzoxepin-2-one

5-phenyl-4,5-dihydro-3H-1-benzoxepin-2-one (PubChem CID 14664442) has the molecular formula C16H14O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 5-phenyl-4,5-dihydro-3H-1-benzoxepin-2-one.

Molecular Properties

Compound Name5-phenyl-4,5-dihydro-3H-1-benzoxepin-2-one
PubChem CID14664442
Molecular FormulaC16H14O2
Molecular Weight238.29 g/mol
Exact Mass238.10
IUPAC Name5-phenyl-4,5-dihydro-3H-1-benzoxepin-2-one
SMILESO=C1CCC(c2ccccc2)c2ccccc2O1
InChIInChI=1S/C16H14O2/c17-16-11-10-13(12-6-2-1-3-7-12)14-8-4-5-9-15(14)18-16/h1-9,13H,10-11H2
InChIKeyNAHLFAXKUFHXAG-UHFFFAOYSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-4,5-dihydro-3H-1-benzoxepin-2-one?
The IUPAC name of 5-phenyl-4,5-dihydro-3H-1-benzoxepin-2-one (CID 14664442) is 5-phenyl-4,5-dihydro-3H-1-benzoxepin-2-one.
What is the SMILES notation for 5-phenyl-4,5-dihydro-3H-1-benzoxepin-2-one?
The canonical SMILES for 5-phenyl-4,5-dihydro-3H-1-benzoxepin-2-one is O=C1CCC(c2ccccc2)c2ccccc2O1.
What is the InChIKey of 5-phenyl-4,5-dihydro-3H-1-benzoxepin-2-one?
The InChIKey is NAHLFAXKUFHXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2/c17-16-11-10-13(12-6-2-1-3-7-12)14-8-4-5-9-15(14)18-16/h1-9,13H,10-11H2.
What are the key properties of 5-phenyl-4,5-dihydro-3H-1-benzoxepin-2-one?
5-phenyl-4,5-dihydro-3H-1-benzoxepin-2-one has a molecular weight of 238.29 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-4,5-dihydro-3H-1-benzoxepin-2-one is sourced from PubChem (CID 14664442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).