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'}

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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).