(4-ethylphenyl) 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluorobenzoate

C27H33F3O3 — CID 59048923

IUPAC(4-ethylphenyl) 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluorobenzoate
SMILESCCCC1CCC(CCC(F)(F)Oc2ccc(C(=O)Oc3ccc(CC)cc3)c(F)c2)CC1
InChIInChI=1S/C27H33F3O3/c1-3-5-20-6-8-21(9-7-20)16-17-27(29,30)33-23-14-15-24(25(28)18-23)26(31)32-22-12-10-19(4-2)11-13-22/h10-15,18,20-21H,3-9,16-17H2,1-2H3
InChIKeyIUSVWINYQWFWFS-UHFFFAOYSA-N
MW462.55 g/mol
LogP7.97
Rot. Bonds10

About (4-ethylphenyl) 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluorobenzoate

(4-ethylphenyl) 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluorobenzoate (PubChem CID 59048923) has the molecular formula C27H33F3O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is (4-ethylphenyl) 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluorobenzoate.

Molecular Properties

Compound Name(4-ethylphenyl) 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluorobenzoate
PubChem CID59048923
Molecular FormulaC27H33F3O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Name(4-ethylphenyl) 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluorobenzoate
SMILESCCCC1CCC(CCC(F)(F)Oc2ccc(C(=O)Oc3ccc(CC)cc3)c(F)c2)CC1
InChIInChI=1S/C27H33F3O3/c1-3-5-20-6-8-21(9-7-20)16-17-27(29,30)33-23-14-15-24(25(28)18-23)26(31)32-22-12-10-19(4-2)11-13-22/h10-15,18,20-21H,3-9,16-17H2,1-2H3
InChIKeyIUSVWINYQWFWFS-UHFFFAOYSA-N
XLogP7.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-4-ethylbenzene
CID 21353157
[4-(trifluoromethoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate
CID 71436680
(3,4,5-trifluorophenyl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzoate
CID 22886782
[3,5-difluoro-4-(trifluoromethyl)phenyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 54352039
ethane;phenyl 2-fluoro-4-(4-propylcyclohexyl)benzoate
CID 91162362
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate
CID 54132307
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-nonylcyclohexyl)ethyl]benzoate
CID 54433765
(3,4,5-trifluorophenyl) 4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorobenzoate
CID 22886792
2-(difluoromethoxy)-5-[1,1-difluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]propoxy]-1,3-difluorobenzene
CID 59048932
4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzene
CID 59048874
[4-(4-propylcyclohexyl)phenyl] 2,4-dichlorobenzoate
CID 70521539
(3,4,5-trifluorophenyl) 2,3-difluoro-4-(4-propylcyclohexyl)benzoate
CID 118858603

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluorobenzoate?
The IUPAC name of (4-ethylphenyl) 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluorobenzoate (CID 59048923) is (4-ethylphenyl) 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluorobenzoate.
What is the SMILES notation for (4-ethylphenyl) 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluorobenzoate?
The canonical SMILES for (4-ethylphenyl) 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluorobenzoate is CCCC1CCC(CCC(F)(F)Oc2ccc(C(=O)Oc3ccc(CC)cc3)c(F)c2)CC1.
What is the InChIKey of (4-ethylphenyl) 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluorobenzoate?
The InChIKey is IUSVWINYQWFWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3O3/c1-3-5-20-6-8-21(9-7-20)16-17-27(29,30)33-23-14-15-24(25(28)18-23)26(31)32-22-12-10-19(4-2)11-13-22/h10-15,18,20-21H,3-9,16-17H2,1-2H3.
What are the key properties of (4-ethylphenyl) 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluorobenzoate?
(4-ethylphenyl) 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluorobenzoate has a molecular weight of 462.55 g/mol, XLogP of 7.97, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluorobenzoate is sourced from PubChem (CID 59048923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).