[4-(trifluoromethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate

C20H19F3O5 — CID 59767520

IUPAC[4-(trifluoromethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
SMILESCCC1(COc2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)COC1
InChIInChI=1S/C20H19F3O5/c1-2-19(11-25-12-19)13-26-15-5-3-14(4-6-15)18(24)27-16-7-9-17(10-8-16)28-20(21,22)23/h3-10H,2,11-13H2,1H3
InChIKeyDFXYILOVCAADFT-UHFFFAOYSA-N
MW396.36 g/mol
LogP4.61
Rot. Bonds7

About [4-(trifluoromethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate

[4-(trifluoromethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate (PubChem CID 59767520) has the molecular formula C20H19F3O5 and a molecular weight of 396.36 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
PubChem CID59767520
Molecular FormulaC20H19F3O5
Molecular Weight396.36 g/mol
Exact Mass396.12
IUPAC Name[4-(trifluoromethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
SMILESCCC1(COc2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)COC1
InChIInChI=1S/C20H19F3O5/c1-2-19(11-25-12-19)13-26-15-5-3-14(4-6-15)18(24)27-16-7-9-17(10-8-16)28-20(21,22)23/h3-10H,2,11-13H2,1H3
InChIKeyDFXYILOVCAADFT-UHFFFAOYSA-N
XLogP4.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 54.61
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-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 59767509
[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate
CID 58586858
[4-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoyl]oxyphenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 102214597
2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoic acid
CID 59702732
[4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59767559
(3-ethyloxetan-3-yl)methyl 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoate
CID 59702730
[4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate
CID 59767499
[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate;[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate;[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate;[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecoxy)phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate;[4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate;[4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate;[4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate;[4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate;[4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate;[4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 161117950
[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]-phenylmethanone
CID 90438012
[6-[(3-ethyloxetan-3-yl)methoxy]naphthalen-2-yl] 6-[(3-methyloxetan-3-yl)methoxy]naphthalene-2-carboxylate
CID 89177624
[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate
CID 59767555
[4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]benzoate
CID 59767593

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate?
The IUPAC name of [4-(trifluoromethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate (CID 59767520) is [4-(trifluoromethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate is CCC1(COc2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)COC1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate?
The InChIKey is DFXYILOVCAADFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O5/c1-2-19(11-25-12-19)13-26-15-5-3-14(4-6-15)18(24)27-16-7-9-17(10-8-16)28-20(21,22)23/h3-10H,2,11-13H2,1H3.
What are the key properties of [4-(trifluoromethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate?
[4-(trifluoromethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate has a molecular weight of 396.36 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate is sourced from PubChem (CID 59767520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).