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

C23H24F4O6 — CID 59767563

IUPAC[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
SMILESCC1(COCCCCOc2ccc(C(=O)Oc3ccc(OC(F)(F)F)c(F)c3)cc2)COC1
InChIInChI=1S/C23H24F4O6/c1-22(14-30-15-22)13-29-10-2-3-11-31-17-6-4-16(5-7-17)21(28)32-18-8-9-20(19(24)12-18)33-23(25,26)27/h4-9,12H,2-3,10-11,13-15H2,1H3
InChIKeyBVAYJSPEZLJKSB-UHFFFAOYSA-N
MW472.43 g/mol
LogP5.16
Rot. Bonds11

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

[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate (PubChem CID 59767563) has the molecular formula C23H24F4O6 and a molecular weight of 472.43 g/mol. Its IUPAC name is [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate.

Molecular Properties

Compound Name[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
PubChem CID59767563
Molecular FormulaC23H24F4O6
Molecular Weight472.43 g/mol
Exact Mass472.15
IUPAC Name[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
SMILESCC1(COCCCCOc2ccc(C(=O)Oc3ccc(OC(F)(F)F)c(F)c3)cc2)COC1
InChIInChI=1S/C23H24F4O6/c1-22(14-30-15-22)13-29-10-2-3-11-31-17-6-4-16(5-7-17)21(28)32-18-8-9-20(19(24)12-18)33-23(25,26)27/h4-9,12H,2-3,10-11,13-15H2,1H3
InChIKeyBVAYJSPEZLJKSB-UHFFFAOYSA-N
XLogP5.16
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.43
LogP ≤ 55.16
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

[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate
CID 59767552
[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-(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
[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-fluoro-4-[4-[(2R)-octan-2-yl]oxyphenyl]phenyl] 4-[10-[(3-methyloxetan-3-yl)methoxy]decoxy]benzoate
CID 70273180
[2,5-bis[[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy]-4-(4-propylbenzoyl)oxyphenyl] 4-propylbenzoate
CID 58690064
[4-(trifluoromethoxy)phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 59767509
[4-[[4-[(3-methyloxetan-3-yl)methoxymethoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate
CID 21036090
[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate
CID 58586858

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate?
The IUPAC name of [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate (CID 59767563) is [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate.
What is the SMILES notation for [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate?
The canonical SMILES for [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate is CC1(COCCCCOc2ccc(C(=O)Oc3ccc(OC(F)(F)F)c(F)c3)cc2)COC1.
What is the InChIKey of [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate?
The InChIKey is BVAYJSPEZLJKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4O6/c1-22(14-30-15-22)13-29-10-2-3-11-31-17-6-4-16(5-7-17)21(28)32-18-8-9-20(19(24)12-18)33-23(25,26)27/h4-9,12H,2-3,10-11,13-15H2,1H3.
What are the key properties of [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate?
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate has a molecular weight of 472.43 g/mol, XLogP of 5.16, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate is sourced from PubChem (CID 59767563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).