propyl 4-(4-propoxycarbonylphenoxy)-3-(trifluoromethyl)benzoate

C21H21F3O5 — CID 139980831

IUPACpropyl 4-(4-propoxycarbonylphenoxy)-3-(trifluoromethyl)benzoate
SMILESCCCOC(=O)c1ccc(Oc2ccc(C(=O)OCCC)cc2C(F)(F)F)cc1
InChIInChI=1S/C21H21F3O5/c1-3-11-27-19(25)14-5-8-16(9-6-14)29-18-10-7-15(20(26)28-12-4-2)13-17(18)21(22,23)24/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyCLLNRZRUEYNADP-UHFFFAOYSA-N
MW410.39 g/mol
LogP5.63
Rot. Bonds8

About propyl 4-(4-propoxycarbonylphenoxy)-3-(trifluoromethyl)benzoate

propyl 4-(4-propoxycarbonylphenoxy)-3-(trifluoromethyl)benzoate (PubChem CID 139980831) has the molecular formula C21H21F3O5 and a molecular weight of 410.39 g/mol. Its IUPAC name is propyl 4-(4-propoxycarbonylphenoxy)-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namepropyl 4-(4-propoxycarbonylphenoxy)-3-(trifluoromethyl)benzoate
PubChem CID139980831
Molecular FormulaC21H21F3O5
Molecular Weight410.39 g/mol
Exact Mass410.13
IUPAC Namepropyl 4-(4-propoxycarbonylphenoxy)-3-(trifluoromethyl)benzoate
SMILESCCCOC(=O)c1ccc(Oc2ccc(C(=O)OCCC)cc2C(F)(F)F)cc1
InChIInChI=1S/C21H21F3O5/c1-3-11-27-19(25)14-5-8-16(9-6-14)29-18-10-7-15(20(26)28-12-4-2)13-17(18)21(22,23)24/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyCLLNRZRUEYNADP-UHFFFAOYSA-N
XLogP5.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.39
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

propyl 4-hydroxy-3,5-bis(trifluoromethyl)benzoate
CID 139980821
heptyl 3,4-bis(trifluoromethyl)benzoate
CID 139714236
4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-propyl benzene-1,4-dicarboxylate
CID 91730797
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
tert-butyl 4-(4-ethenylphenoxy)-3-(trifluoromethyl)benzoate
CID 167269756
hexyl 4-fluoro-3-(trifluoromethyl)benzoate
CID 63839705
propyl 4-butoxybenzoate
CID 43389566
propyl 3-nitro-4-phenoxybenzoate
CID 59878183
butyl 4-(trifluoromethoxy)benzoate
CID 113220950
propyl 4-[1,1,1,3,3,3-hexafluoro-2-(4-propoxycarbonylphenyl)propan-2-yl]benzoate
CID 139710752
bis[4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]methanone
CID 141458746
[4-oxo-3-(4-propoxycarbonylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 95397752

Frequently Asked Questions

What is the IUPAC name of propyl 4-(4-propoxycarbonylphenoxy)-3-(trifluoromethyl)benzoate?
The IUPAC name of propyl 4-(4-propoxycarbonylphenoxy)-3-(trifluoromethyl)benzoate (CID 139980831) is propyl 4-(4-propoxycarbonylphenoxy)-3-(trifluoromethyl)benzoate.
What is the SMILES notation for propyl 4-(4-propoxycarbonylphenoxy)-3-(trifluoromethyl)benzoate?
The canonical SMILES for propyl 4-(4-propoxycarbonylphenoxy)-3-(trifluoromethyl)benzoate is CCCOC(=O)c1ccc(Oc2ccc(C(=O)OCCC)cc2C(F)(F)F)cc1.
What is the InChIKey of propyl 4-(4-propoxycarbonylphenoxy)-3-(trifluoromethyl)benzoate?
The InChIKey is CLLNRZRUEYNADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O5/c1-3-11-27-19(25)14-5-8-16(9-6-14)29-18-10-7-15(20(26)28-12-4-2)13-17(18)21(22,23)24/h5-10,13H,3-4,11-12H2,1-2H3.
What are the key properties of propyl 4-(4-propoxycarbonylphenoxy)-3-(trifluoromethyl)benzoate?
propyl 4-(4-propoxycarbonylphenoxy)-3-(trifluoromethyl)benzoate has a molecular weight of 410.39 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(4-propoxycarbonylphenoxy)-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 139980831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).