[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate

C21H18F6O5 — CID 59767555

IUPAC[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate
SMILESCC1(COc2ccc(C(=O)Oc3ccc(OC(F)(F)C(F)C(F)(F)F)cc3)cc2)COC1
InChIInChI=1S/C21H18F6O5/c1-19(10-29-11-19)12-30-14-4-2-13(3-5-14)17(28)31-15-6-8-16(9-7-15)32-21(26,27)18(22)20(23,24)25/h2-9,18H,10-12H2,1H3
InChIKeyGTOXEJWWBFGKTD-UHFFFAOYSA-N
MW464.36 g/mol
LogP5.19
Rot. Bonds8

About [4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate

[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate (PubChem CID 59767555) has the molecular formula C21H18F6O5 and a molecular weight of 464.36 g/mol. Its IUPAC name is [4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate.

Molecular Properties

Compound Name[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate
PubChem CID59767555
Molecular FormulaC21H18F6O5
Molecular Weight464.36 g/mol
Exact Mass464.11
IUPAC Name[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate
SMILESCC1(COc2ccc(C(=O)Oc3ccc(OC(F)(F)C(F)C(F)(F)F)cc3)cc2)COC1
InChIInChI=1S/C21H18F6O5/c1-19(10-29-11-19)12-30-14-4-2-13(3-5-14)17(28)31-15-6-8-16(9-7-15)32-21(26,27)18(22)20(23,24)25/h2-9,18H,10-12H2,1H3
InChIKeyGTOXEJWWBFGKTD-UHFFFAOYSA-N
XLogP5.19
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.36
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59767559
[4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate
CID 59767499
[4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]benzoate
CID 59767593
[4-(trifluoromethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
CID 59767520
[3-[(3-methyloxetan-3-yl)methoxy]-4-[4-[(3-methyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate
CID 129197744
[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl] 4-[2-[(3-methyloxetan-3-yl)methoxy]ethoxy]benzoate
CID 59767565
[4-[[4-[(3-methyloxetan-3-yl)methoxymethoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate
CID 21036090
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate
CID 59767531
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59767563
4-O-[4-[2-(3-methyloxetan-3-yl)ethoxy]phenyl] 1-O-[4-[(3-methyloxetan-3-yl)methoxymethyl]phenyl] benzene-1,4-dicarboxylate
CID 58090260
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate
CID 59767552
[4-(trifluoromethoxy)phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 59767509

Frequently Asked Questions

What is the IUPAC name of [4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate?
The IUPAC name of [4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate (CID 59767555) is [4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate.
What is the SMILES notation for [4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate?
The canonical SMILES for [4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate is CC1(COc2ccc(C(=O)Oc3ccc(OC(F)(F)C(F)C(F)(F)F)cc3)cc2)COC1.
What is the InChIKey of [4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate?
The InChIKey is GTOXEJWWBFGKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6O5/c1-19(10-29-11-19)12-30-14-4-2-13(3-5-14)17(28)31-15-6-8-16(9-7-15)32-21(26,27)18(22)20(23,24)25/h2-9,18H,10-12H2,1H3.
What are the key properties of [4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate?
[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate has a molecular weight of 464.36 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate is sourced from PubChem (CID 59767555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).