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'}

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

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

Launch Full Analysis

Related Compounds

5-phenyloxocane-2,8-dione
CID 83888033
(3R)-3-(4-phenylphenyl)oxane-2,6-dione
CID 125486229
ethane;3-phenyl-3H-1-benzofuran-2-one
CID 91570069
(5S)-5-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 51669604
2-methylidene-3-phenylcyclopentan-1-one
CID 24978032
5-phenyloxolan-2-one
CID 13884
(4R)-6-ethyl-4-phenyl-3,4-dihydrochromen-2-one
CID 822750
(4S,5aS,11bS)-4-phenyl-1,3,4,5,5a,11b-hexahydro-[2]benzofuro[5,4-c]chromen-6-one
CID 102135030
4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 101088863
(4R)-8-methyl-4-phenyl-3,4-dihydrochromen-2-one
CID 804457
4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one;methane
CID 145124096
10-phenyl-5-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),11,13-pentaen-6-one
CID 132851249

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).