5-chloro-2-(2-phenylethyl)oxepane

C14H19ClO — CID 14463707

IUPAC5-chloro-2-(2-phenylethyl)oxepane
SMILESClC1CCOC(CCc2ccccc2)CC1
InChIInChI=1S/C14H19ClO/c15-13-7-9-14(16-11-10-13)8-6-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2
InChIKeyNLRNOIJFBHQUSX-UHFFFAOYSA-N
MW238.76 g/mol
LogP3.80
Rot. Bonds3

About 5-chloro-2-(2-phenylethyl)oxepane

5-chloro-2-(2-phenylethyl)oxepane (PubChem CID 14463707) has the molecular formula C14H19ClO and a molecular weight of 238.76 g/mol. Its IUPAC name is 5-chloro-2-(2-phenylethyl)oxepane.

Molecular Properties

Compound Name5-chloro-2-(2-phenylethyl)oxepane
PubChem CID14463707
Molecular FormulaC14H19ClO
Molecular Weight238.76 g/mol
Exact Mass238.11
IUPAC Name5-chloro-2-(2-phenylethyl)oxepane
SMILESClC1CCOC(CCc2ccccc2)CC1
InChIInChI=1S/C14H19ClO/c15-13-7-9-14(16-11-10-13)8-6-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2
InChIKeyNLRNOIJFBHQUSX-UHFFFAOYSA-N
XLogP3.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-phenylethyl)oxepane?
The IUPAC name of 5-chloro-2-(2-phenylethyl)oxepane (CID 14463707) is 5-chloro-2-(2-phenylethyl)oxepane.
What is the SMILES notation for 5-chloro-2-(2-phenylethyl)oxepane?
The canonical SMILES for 5-chloro-2-(2-phenylethyl)oxepane is ClC1CCOC(CCc2ccccc2)CC1.
What is the InChIKey of 5-chloro-2-(2-phenylethyl)oxepane?
The InChIKey is NLRNOIJFBHQUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO/c15-13-7-9-14(16-11-10-13)8-6-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2.
What are the key properties of 5-chloro-2-(2-phenylethyl)oxepane?
5-chloro-2-(2-phenylethyl)oxepane has a molecular weight of 238.76 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-phenylethyl)oxepane is sourced from PubChem (CID 14463707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).