[4-(trifluoromethoxy)phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate

C25H29F3O6 — CID 59767509

IUPAC[4-(trifluoromethoxy)phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
SMILESCCC1(COCCCCCOc2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)COC1
InChIInChI=1S/C25H29F3O6/c1-2-24(17-31-18-24)16-30-14-4-3-5-15-32-20-8-6-19(7-9-20)23(29)33-21-10-12-22(13-11-21)34-25(26,27)28/h6-13H,2-5,14-18H2,1H3
InChIKeyPYOPYFFRUHTCCV-UHFFFAOYSA-N
MW482.50 g/mol
LogP5.80
Rot. Bonds13

About [4-(trifluoromethoxy)phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate

[4-(trifluoromethoxy)phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate (PubChem CID 59767509) has the molecular formula C25H29F3O6 and a molecular weight of 482.50 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
PubChem CID59767509
Molecular FormulaC25H29F3O6
Molecular Weight482.50 g/mol
Exact Mass482.19
IUPAC Name[4-(trifluoromethoxy)phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
SMILESCCC1(COCCCCCOc2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)COC1
InChIInChI=1S/C25H29F3O6/c1-2-24(17-31-18-24)16-30-14-4-3-5-15-32-20-8-6-19(7-9-20)23(29)33-21-10-12-22(13-11-21)34-25(26,27)28/h6-13H,2-5,14-18H2,1H3
InChIKeyPYOPYFFRUHTCCV-UHFFFAOYSA-N
XLogP5.80
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 55.80
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'}

Analyze [4-(trifluoromethoxy)phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoyl]oxyphenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 102214597
[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate
CID 58586858
[4-(trifluoromethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
CID 59767520
[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
[4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]benzoate
CID 59767593
methyl 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59197240
[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
[9-ethyl-7-[[4-(trifluoromethoxy)phenyl]carbamoyl]-9H-fluoren-2-yl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate
CID 58586800
1-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethanone
CID 59318851
[2,4,5-tris[[4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoyl]oxy]phenyl] 4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoate
CID 58690043
[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 4-octoxybenzoate
CID 102240940

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate?
The IUPAC name of [4-(trifluoromethoxy)phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate (CID 59767509) is [4-(trifluoromethoxy)phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate is CCC1(COCCCCCOc2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)COC1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate?
The InChIKey is PYOPYFFRUHTCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3O6/c1-2-24(17-31-18-24)16-30-14-4-3-5-15-32-20-8-6-19(7-9-20)23(29)33-21-10-12-22(13-11-21)34-25(26,27)28/h6-13H,2-5,14-18H2,1H3.
What are the key properties of [4-(trifluoromethoxy)phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate?
[4-(trifluoromethoxy)phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate has a molecular weight of 482.50 g/mol, XLogP of 5.80, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate is sourced from PubChem (CID 59767509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).