2-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)cyclohexan-1-one

C22H22O2 — CID 101030634

IUPAC2-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)cyclohexan-1-one
SMILESO=C1CCCCC1C1CC(c2ccccc2)=Cc2ccccc2O1
InChIInChI=1S/C22H22O2/c23-20-12-6-5-11-19(20)22-15-18(16-8-2-1-3-9-16)14-17-10-4-7-13-21(17)24-22/h1-4,7-10,13-14,19,22H,5-6,11-12,15H2
InChIKeyWCHHGVZVLKLYON-UHFFFAOYSA-N
MW318.42 g/mol
LogP5.14
Rot. Bonds2

About 2-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)cyclohexan-1-one

2-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)cyclohexan-1-one (PubChem CID 101030634) has the molecular formula C22H22O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)cyclohexan-1-one
PubChem CID101030634
Molecular FormulaC22H22O2
Molecular Weight318.42 g/mol
Exact Mass318.16
IUPAC Name2-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)cyclohexan-1-one
SMILESO=C1CCCCC1C1CC(c2ccccc2)=Cc2ccccc2O1
InChIInChI=1S/C22H22O2/c23-20-12-6-5-11-19(20)22-15-18(16-8-2-1-3-9-16)14-17-10-4-7-13-21(17)24-22/h1-4,7-10,13-14,19,22H,5-6,11-12,15H2
InChIKeyWCHHGVZVLKLYON-UHFFFAOYSA-N
XLogP5.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.42
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)cyclohexan-1-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

1-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)propan-2-one
CID 101030630
(2S)-2-(1H-inden-1-yl)cyclohexan-1-one
CID 90281446
(10E,14E)-11,14-diphenyl-5-oxatricyclo[7.6.0.03,7]pentadeca-1(9),10,14-triene-4,6-dione
CID 101391492
(4aS,9aR)-1,2,3,4,4a,9a-hexahydroxanthen-9-one
CID 10726796
2-(azetidin-1-yl)cyclohexan-1-one;benzene
CID 156803276
1-phenyl-2,3,4a,5,6,7,8,8a-octahydrophosphinolin-4-one
CID 13103983
3-[4-(2H-chromen-3-yl)phenyl]-2H-chromene
CID 101244851
(3aR,8aR)-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-dione
CID 12696314
(3aR,7aS)-5-phenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 98116545
(2S)-2-[(1S)-1-hydroxy-1-phenylpropyl]cyclohexan-1-one
CID 102452040
1,1'-biphenyl;2-pentylcyclohexan-1-one
CID 174847446
2,3-diphenylcyclododecane-1,4-dione
CID 101032541

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)cyclohexan-1-one?
The IUPAC name of 2-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)cyclohexan-1-one (CID 101030634) is 2-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)cyclohexan-1-one.
What is the SMILES notation for 2-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)cyclohexan-1-one?
The canonical SMILES for 2-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)cyclohexan-1-one is O=C1CCCCC1C1CC(c2ccccc2)=Cc2ccccc2O1.
What is the InChIKey of 2-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)cyclohexan-1-one?
The InChIKey is WCHHGVZVLKLYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O2/c23-20-12-6-5-11-19(20)22-15-18(16-8-2-1-3-9-16)14-17-10-4-7-13-21(17)24-22/h1-4,7-10,13-14,19,22H,5-6,11-12,15H2.
What are the key properties of 2-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)cyclohexan-1-one?
2-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)cyclohexan-1-one has a molecular weight of 318.42 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)cyclohexan-1-one is sourced from PubChem (CID 101030634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).