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

C23H25F3O6 — CID 59767559

IUPAC[4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
SMILESCC1(COCCCCOc2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)COC1
InChIInChI=1S/C23H25F3O6/c1-22(15-29-16-22)14-28-12-2-3-13-30-18-6-4-17(5-7-18)21(27)31-19-8-10-20(11-9-19)32-23(24,25)26/h4-11H,2-3,12-16H2,1H3
InChIKeyHEIDXFBXELGXQX-UHFFFAOYSA-N
MW454.44 g/mol
LogP5.02
Rot. Bonds11

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

[4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate (PubChem CID 59767559) has the molecular formula C23H25F3O6 and a molecular weight of 454.44 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
PubChem CID59767559
Molecular FormulaC23H25F3O6
Molecular Weight454.44 g/mol
Exact Mass454.16
IUPAC Name[4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
SMILESCC1(COCCCCOc2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)COC1
InChIInChI=1S/C23H25F3O6/c1-22(15-29-16-22)14-28-12-2-3-13-30-18-6-4-17(5-7-18)21(27)31-19-8-10-20(11-9-19)32-23(24,25)26/h4-11H,2-3,12-16H2,1H3
InChIKeyHEIDXFBXELGXQX-UHFFFAOYSA-N
XLogP5.02
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.44
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59767563
[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
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate
CID 59767531
[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl] 4-[2-[(3-methyloxetan-3-yl)methoxy]ethoxy]benzoate
CID 59767565
[4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59741740
[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate
CID 58586858
[3-methyl-4-[4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoyl]oxyphenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate
CID 20607881
[2,5-bis[[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy]-4-(4-propylbenzoyl)oxyphenyl] 4-propylbenzoate
CID 58690064
[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate
CID 59767555

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate?
The IUPAC name of [4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate (CID 59767559) is [4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate is CC1(COCCCCOc2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)COC1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate?
The InChIKey is HEIDXFBXELGXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3O6/c1-22(15-29-16-22)14-28-12-2-3-13-30-18-6-4-17(5-7-18)21(27)31-19-8-10-20(11-9-19)32-23(24,25)26/h4-11H,2-3,12-16H2,1H3.
What are the key properties of [4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate?
[4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate has a molecular weight of 454.44 g/mol, XLogP of 5.02, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate is sourced from PubChem (CID 59767559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).