[4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]benzoate

C31H33F3O6 — CID 59767593

IUPAC[4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]benzoate
SMILESCC1(COCCCCCCOc2ccc(C(=O)Oc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)cc2)COC1
InChIInChI=1S/C31H33F3O6/c1-30(21-37-22-30)20-36-18-4-2-3-5-19-38-26-12-10-25(11-13-26)29(35)39-27-14-6-23(7-15-27)24-8-16-28(17-9-24)40-31(32,33)34/h6-17H,2-5,18-22H2,1H3
InChIKeyXZCANRQYJUKMJJ-UHFFFAOYSA-N
MW558.59 g/mol
LogP7.46
Rot. Bonds14

About [4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]benzoate

[4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]benzoate (PubChem CID 59767593) has the molecular formula C31H33F3O6 and a molecular weight of 558.59 g/mol. Its IUPAC name is [4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]benzoate.

Molecular Properties

Compound Name[4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]benzoate
PubChem CID59767593
Molecular FormulaC31H33F3O6
Molecular Weight558.59 g/mol
Exact Mass558.22
IUPAC Name[4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]benzoate
SMILESCC1(COCCCCCCOc2ccc(C(=O)Oc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)cc2)COC1
InChIInChI=1S/C31H33F3O6/c1-30(21-37-22-30)20-36-18-4-2-3-5-19-38-26-12-10-25(11-13-26)29(35)39-27-14-6-23(7-15-27)24-8-16-28(17-9-24)40-31(32,33)34/h6-17H,2-5,18-22H2,1H3
InChIKeyXZCANRQYJUKMJJ-UHFFFAOYSA-N
XLogP7.46
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.59
LogP ≤ 57.46
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-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59767559
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate
CID 59767552
[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl] 4-[2-[(3-methyloxetan-3-yl)methoxy]ethoxy]benzoate
CID 59767565
[4-(trifluoromethoxy)phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 59767509
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59767563
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate
CID 59767531
[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate
CID 58586858
[4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59741740
[4-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoyl]oxyphenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 102214597
[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate
CID 59767555
[3-methyl-4-[4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoyl]oxyphenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate
CID 20607881

Frequently Asked Questions

What is the IUPAC name of [4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]benzoate?
The IUPAC name of [4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]benzoate (CID 59767593) is [4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]benzoate.
What is the SMILES notation for [4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]benzoate?
The canonical SMILES for [4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]benzoate is CC1(COCCCCCCOc2ccc(C(=O)Oc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)cc2)COC1.
What is the InChIKey of [4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]benzoate?
The InChIKey is XZCANRQYJUKMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3O6/c1-30(21-37-22-30)20-36-18-4-2-3-5-19-38-26-12-10-25(11-13-26)29(35)39-27-14-6-23(7-15-27)24-8-16-28(17-9-24)40-31(32,33)34/h6-17H,2-5,18-22H2,1H3.
What are the key properties of [4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]benzoate?
[4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]benzoate has a molecular weight of 558.59 g/mol, XLogP of 7.46, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]benzoate is sourced from PubChem (CID 59767593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).