3-ethyl-3-[6-[4-(7-fluoro-9H-fluoren-2-yl)phenoxy]hexoxymethyl]oxetane

C31H35FO3 — CID 71094055

IUPAC3-ethyl-3-[6-[4-(7-fluoro-9H-fluoren-2-yl)phenoxy]hexoxymethyl]oxetane
SMILESCCC1(COCCCCCCOc2ccc(-c3ccc4c(c3)Cc3cc(F)ccc3-4)cc2)COC1
InChIInChI=1S/C31H35FO3/c1-2-31(21-34-22-31)20-33-15-5-3-4-6-16-35-28-11-7-23(8-12-28)24-9-13-29-25(17-24)18-26-19-27(32)10-14-30(26)29/h7-14,17,19H,2-6,15-16,18,20-22H2,1H3
InChIKeyVRJTWFSYNSQQLU-UHFFFAOYSA-N
MW474.62 g/mol
LogP7.45
Rot. Bonds12

About 3-ethyl-3-[6-[4-(7-fluoro-9H-fluoren-2-yl)phenoxy]hexoxymethyl]oxetane

3-ethyl-3-[6-[4-(7-fluoro-9H-fluoren-2-yl)phenoxy]hexoxymethyl]oxetane (PubChem CID 71094055) has the molecular formula C31H35FO3 and a molecular weight of 474.62 g/mol. Its IUPAC name is 3-ethyl-3-[6-[4-(7-fluoro-9H-fluoren-2-yl)phenoxy]hexoxymethyl]oxetane.

Molecular Properties

Compound Name3-ethyl-3-[6-[4-(7-fluoro-9H-fluoren-2-yl)phenoxy]hexoxymethyl]oxetane
PubChem CID71094055
Molecular FormulaC31H35FO3
Molecular Weight474.62 g/mol
Exact Mass474.26
IUPAC Name3-ethyl-3-[6-[4-(7-fluoro-9H-fluoren-2-yl)phenoxy]hexoxymethyl]oxetane
SMILESCCC1(COCCCCCCOc2ccc(-c3ccc4c(c3)Cc3cc(F)ccc3-4)cc2)COC1
InChIInChI=1S/C31H35FO3/c1-2-31(21-34-22-31)20-33-15-5-3-4-6-16-35-28-11-7-23(8-12-28)24-9-13-29-25(17-24)18-26-19-27(32)10-14-30(26)29/h7-14,17,19H,2-6,15-16,18,20-22H2,1H3
InChIKeyVRJTWFSYNSQQLU-UHFFFAOYSA-N
XLogP7.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[6-[4-(7-fluoro-9H-fluoren-2-yl)phenoxy]hexoxymethyl]oxetane?
The IUPAC name of 3-ethyl-3-[6-[4-(7-fluoro-9H-fluoren-2-yl)phenoxy]hexoxymethyl]oxetane (CID 71094055) is 3-ethyl-3-[6-[4-(7-fluoro-9H-fluoren-2-yl)phenoxy]hexoxymethyl]oxetane.
What is the SMILES notation for 3-ethyl-3-[6-[4-(7-fluoro-9H-fluoren-2-yl)phenoxy]hexoxymethyl]oxetane?
The canonical SMILES for 3-ethyl-3-[6-[4-(7-fluoro-9H-fluoren-2-yl)phenoxy]hexoxymethyl]oxetane is CCC1(COCCCCCCOc2ccc(-c3ccc4c(c3)Cc3cc(F)ccc3-4)cc2)COC1.
What is the InChIKey of 3-ethyl-3-[6-[4-(7-fluoro-9H-fluoren-2-yl)phenoxy]hexoxymethyl]oxetane?
The InChIKey is VRJTWFSYNSQQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FO3/c1-2-31(21-34-22-31)20-33-15-5-3-4-6-16-35-28-11-7-23(8-12-28)24-9-13-29-25(17-24)18-26-19-27(32)10-14-30(26)29/h7-14,17,19H,2-6,15-16,18,20-22H2,1H3.
What are the key properties of 3-ethyl-3-[6-[4-(7-fluoro-9H-fluoren-2-yl)phenoxy]hexoxymethyl]oxetane?
3-ethyl-3-[6-[4-(7-fluoro-9H-fluoren-2-yl)phenoxy]hexoxymethyl]oxetane has a molecular weight of 474.62 g/mol, XLogP of 7.45, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[6-[4-(7-fluoro-9H-fluoren-2-yl)phenoxy]hexoxymethyl]oxetane is sourced from PubChem (CID 71094055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).