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

C33H35FO3 — CID 58586953

IUPAC3-ethyl-3-[6-[4-[2-(7-fluoro-9H-fluoren-2-yl)ethynyl]phenoxy]hexoxymethyl]oxetane
SMILESCCC1(COCCCCCCOc2ccc(C#Cc3ccc4c(c3)Cc3cc(F)ccc3-4)cc2)COC1
InChIInChI=1S/C33H35FO3/c1-2-33(23-36-24-33)22-35-17-5-3-4-6-18-37-30-13-9-25(10-14-30)7-8-26-11-15-31-27(19-26)20-28-21-29(34)12-16-32(28)31/h9-16,19,21H,2-6,17-18,20,22-24H2,1H3
InChIKeyBIOBBKJBDUHMNF-UHFFFAOYSA-N
MW498.64 g/mol
LogP7.18
Rot. Bonds11

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

3-ethyl-3-[6-[4-[2-(7-fluoro-9H-fluoren-2-yl)ethynyl]phenoxy]hexoxymethyl]oxetane (PubChem CID 58586953) has the molecular formula C33H35FO3 and a molecular weight of 498.64 g/mol. Its IUPAC name is 3-ethyl-3-[6-[4-[2-(7-fluoro-9H-fluoren-2-yl)ethynyl]phenoxy]hexoxymethyl]oxetane.

Molecular Properties

Compound Name3-ethyl-3-[6-[4-[2-(7-fluoro-9H-fluoren-2-yl)ethynyl]phenoxy]hexoxymethyl]oxetane
PubChem CID58586953
Molecular FormulaC33H35FO3
Molecular Weight498.64 g/mol
Exact Mass498.26
IUPAC Name3-ethyl-3-[6-[4-[2-(7-fluoro-9H-fluoren-2-yl)ethynyl]phenoxy]hexoxymethyl]oxetane
SMILESCCC1(COCCCCCCOc2ccc(C#Cc3ccc4c(c3)Cc3cc(F)ccc3-4)cc2)COC1
InChIInChI=1S/C33H35FO3/c1-2-33(23-36-24-33)22-35-17-5-3-4-6-18-37-30-13-9-25(10-14-30)7-8-26-11-15-31-27(19-26)20-28-21-29(34)12-16-32(28)31/h9-16,19,21H,2-6,17-18,20,22-24H2,1H3
InChIKeyBIOBBKJBDUHMNF-UHFFFAOYSA-N
XLogP7.18
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.64
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-3-[6-[[9-methyl-7-[2-(4-octoxyphenyl)ethynyl]-9H-fluoren-2-yl]oxy]hexoxymethyl]oxetane
CID 58586897
[2,4,5-tris[[4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoyl]oxy]phenyl] 4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoate
CID 58690043
[4-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoyl]oxyphenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 102214597
1-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethanone
CID 59318851
7-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-9-methyl-9H-fluorene-2-carbonitrile
CID 71094053
[7-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 4-cyanobenzoate
CID 89267574
[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate
CID 58586858
[4-(trifluoromethoxy)phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 59767509
methyl 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59197240
triethoxy-[3-[4-[4-[10-[(3-ethyloxetan-3-yl)methoxy]decoxy]phenyl]phenoxy]propyl]silane
CID 91076781
[4-[4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-3-fluorophenyl]-3-fluorophenyl]-2-fluorophenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate
CID 163605741
3-ethyl-3-[6-[4-[9-methyl-7-[4-(trifluoromethoxy)phenyl]-9H-fluoren-2-yl]phenoxy]hexoxymethyl]oxetane
CID 71094060

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[6-[4-[2-(7-fluoro-9H-fluoren-2-yl)ethynyl]phenoxy]hexoxymethyl]oxetane?
The IUPAC name of 3-ethyl-3-[6-[4-[2-(7-fluoro-9H-fluoren-2-yl)ethynyl]phenoxy]hexoxymethyl]oxetane (CID 58586953) is 3-ethyl-3-[6-[4-[2-(7-fluoro-9H-fluoren-2-yl)ethynyl]phenoxy]hexoxymethyl]oxetane.
What is the SMILES notation for 3-ethyl-3-[6-[4-[2-(7-fluoro-9H-fluoren-2-yl)ethynyl]phenoxy]hexoxymethyl]oxetane?
The canonical SMILES for 3-ethyl-3-[6-[4-[2-(7-fluoro-9H-fluoren-2-yl)ethynyl]phenoxy]hexoxymethyl]oxetane is CCC1(COCCCCCCOc2ccc(C#Cc3ccc4c(c3)Cc3cc(F)ccc3-4)cc2)COC1.
What is the InChIKey of 3-ethyl-3-[6-[4-[2-(7-fluoro-9H-fluoren-2-yl)ethynyl]phenoxy]hexoxymethyl]oxetane?
The InChIKey is BIOBBKJBDUHMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FO3/c1-2-33(23-36-24-33)22-35-17-5-3-4-6-18-37-30-13-9-25(10-14-30)7-8-26-11-15-31-27(19-26)20-28-21-29(34)12-16-32(28)31/h9-16,19,21H,2-6,17-18,20,22-24H2,1H3.
What are the key properties of 3-ethyl-3-[6-[4-[2-(7-fluoro-9H-fluoren-2-yl)ethynyl]phenoxy]hexoxymethyl]oxetane?
3-ethyl-3-[6-[4-[2-(7-fluoro-9H-fluoren-2-yl)ethynyl]phenoxy]hexoxymethyl]oxetane has a molecular weight of 498.64 g/mol, XLogP of 7.18, 11 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-[2-(7-fluoro-9H-fluoren-2-yl)ethynyl]phenoxy]hexoxymethyl]oxetane is sourced from PubChem (CID 58586953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).