[4-(trifluoromethoxy)phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate

C20H19F3O5 — CID 59318850

IUPAC[4-(trifluoromethoxy)phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
SMILESO=C(Oc1ccc(OC(F)(F)F)cc1)c1ccc(OCCCCC2CO2)cc1
InChIInChI=1S/C20H19F3O5/c21-20(22,23)28-17-10-8-16(9-11-17)27-19(24)14-4-6-15(7-5-14)25-12-2-1-3-18-13-26-18/h4-11,18H,1-3,12-13H2
InChIKeyDCDZFPLJJOOVKP-UHFFFAOYSA-N
MW396.36 g/mol
LogP4.75
Rot. Bonds9

About [4-(trifluoromethoxy)phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate

[4-(trifluoromethoxy)phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate (PubChem CID 59318850) has the molecular formula C20H19F3O5 and a molecular weight of 396.36 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
PubChem CID59318850
Molecular FormulaC20H19F3O5
Molecular Weight396.36 g/mol
Exact Mass396.12
IUPAC Name[4-(trifluoromethoxy)phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
SMILESO=C(Oc1ccc(OC(F)(F)F)cc1)c1ccc(OCCCCC2CO2)cc1
InChIInChI=1S/C20H19F3O5/c21-20(22,23)28-17-10-8-16(9-11-17)27-19(24)14-4-6-15(7-5-14)25-12-2-1-3-18-13-26-18/h4-11,18H,1-3,12-13H2
InChIKeyDCDZFPLJJOOVKP-UHFFFAOYSA-N
XLogP4.75
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 101068364
[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[3-(oxiran-2-yl)propoxy]benzoate
CID 58090323
[7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate
CID 58586939
[3,6,7,10,11-pentakis[[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
CID 101414195
[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 4-octoxybenzoate
CID 102240940
[9-methyl-7-(trifluoromethoxy)-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethoxy]benzoate
CID 58586769
[9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 58776340
[9-methyl-7-[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
CID 59318843
[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 58586871
[4-[2-(2-methyloxiran-2-yl)ethoxy]phenyl] 4-[3-(oxiran-2-yl)propoxy]benzoate
CID 58309047
[9,9-difluoro-7-(trifluoromethoxy)fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 58586898
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate?
The IUPAC name of [4-(trifluoromethoxy)phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate (CID 59318850) is [4-(trifluoromethoxy)phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate is O=C(Oc1ccc(OC(F)(F)F)cc1)c1ccc(OCCCCC2CO2)cc1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate?
The InChIKey is DCDZFPLJJOOVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O5/c21-20(22,23)28-17-10-8-16(9-11-17)27-19(24)14-4-6-15(7-5-14)25-12-2-1-3-18-13-26-18/h4-11,18H,1-3,12-13H2.
What are the key properties of [4-(trifluoromethoxy)phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate?
[4-(trifluoromethoxy)phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate has a molecular weight of 396.36 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate is sourced from PubChem (CID 59318850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).