7-phenyl-2,3,4,7-tetrahydrooxepine

C12H14O — CID 56628699

IUPAC7-phenyl-2,3,4,7-tetrahydrooxepine
SMILESC1=CC(c2ccccc2)OCCC1
InChIInChI=1S/C12H14O/c1-3-7-11(8-4-1)12-9-5-2-6-10-13-12/h1,3-5,7-9,12H,2,6,10H2
InChIKeyCJFXIVOOQFXCIP-UHFFFAOYSA-N
MW174.24 g/mol
LogP3.09
Rot. Bonds1

About 7-phenyl-2,3,4,7-tetrahydrooxepine

7-phenyl-2,3,4,7-tetrahydrooxepine (PubChem CID 56628699) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 7-phenyl-2,3,4,7-tetrahydrooxepine.

Molecular Properties

Compound Name7-phenyl-2,3,4,7-tetrahydrooxepine
PubChem CID56628699
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name7-phenyl-2,3,4,7-tetrahydrooxepine
SMILESC1=CC(c2ccccc2)OCCC1
InChIInChI=1S/C12H14O/c1-3-7-11(8-4-1)12-9-5-2-6-10-13-12/h1,3-5,7-9,12H,2,6,10H2
InChIKeyCJFXIVOOQFXCIP-UHFFFAOYSA-N
XLogP3.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-phenyl-2,3,4,7-tetrahydrooxepine?
The IUPAC name of 7-phenyl-2,3,4,7-tetrahydrooxepine (CID 56628699) is 7-phenyl-2,3,4,7-tetrahydrooxepine.
What is the SMILES notation for 7-phenyl-2,3,4,7-tetrahydrooxepine?
The canonical SMILES for 7-phenyl-2,3,4,7-tetrahydrooxepine is C1=CC(c2ccccc2)OCCC1.
What is the InChIKey of 7-phenyl-2,3,4,7-tetrahydrooxepine?
The InChIKey is CJFXIVOOQFXCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-3-7-11(8-4-1)12-9-5-2-6-10-13-12/h1,3-5,7-9,12H,2,6,10H2.
What are the key properties of 7-phenyl-2,3,4,7-tetrahydrooxepine?
7-phenyl-2,3,4,7-tetrahydrooxepine has a molecular weight of 174.24 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-2,3,4,7-tetrahydrooxepine is sourced from PubChem (CID 56628699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).