(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzoate

C25H23F4NO2 — CID 20717214

IUPAC(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzoate
SMILESCCCC1CCC(/C=C/c2cc(F)c(C(=O)Oc3cc(F)c(C#N)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C25H23F4NO2/c1-2-3-15-4-6-16(7-5-15)8-9-17-10-22(28)24(23(29)11-17)25(31)32-18-12-20(26)19(14-30)21(27)13-18/h8-13,15-16H,2-7H2,1H3/b9-8+
InChIKeyYNEWSKCFIAEOJV-CMDGGOBGSA-N
MW445.46 g/mol
LogP6.95
Rot. Bonds6

About (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzoate

(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzoate (PubChem CID 20717214) has the molecular formula C25H23F4NO2 and a molecular weight of 445.46 g/mol. Its IUPAC name is (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzoate.

Molecular Properties

Compound Name(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzoate
PubChem CID20717214
Molecular FormulaC25H23F4NO2
Molecular Weight445.46 g/mol
Exact Mass445.17
IUPAC Name(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzoate
SMILESCCCC1CCC(/C=C/c2cc(F)c(C(=O)Oc3cc(F)c(C#N)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C25H23F4NO2/c1-2-3-15-4-6-16(7-5-15)8-9-17-10-22(28)24(23(29)11-17)25(31)32-18-12-20(26)19(14-30)21(27)13-18/h8-13,15-16H,2-7H2,1H3/b9-8+
InChIKeyYNEWSKCFIAEOJV-CMDGGOBGSA-N
XLogP6.95
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.46
LogP ≤ 56.95
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

(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-pentylcyclohexyl)methoxy]benzoate
CID 54397868
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-octylcyclohexyl)methoxy]benzoate
CID 70254553
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 59915717
(4-cyano-3,5-difluorophenyl) 4-(5-ethyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate
CID 162747215
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[methyl(propyl)amino]benzoate;4-(4-heptylcyclohexyl)benzonitrile;4-(4-pentylcyclohexyl)benzonitrile;4-[4-(4-pentylcyclohexyl)phenyl]benzonitrile;4-(4-propylcyclohexyl)benzonitrile
CID 158793628
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698083
(4-cyano-3-fluorophenyl) 2,6-difluoro-4-[2-(4-propylcyclohexyl)propyl]benzoate
CID 139708596
2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 54532479
(6,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate
CID 139853961
1,2-difluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethenyl]benzene
CID 54320850
1-(4-cyano-3,5-difluorophenyl)-4-propylcyclohexane-1-carboxylic acid
CID 57255479
[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-propylcyclohexane-1-carboxylate
CID 59246870

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzoate?
The IUPAC name of (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzoate (CID 20717214) is (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzoate.
What is the SMILES notation for (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzoate?
The canonical SMILES for (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzoate is CCCC1CCC(/C=C/c2cc(F)c(C(=O)Oc3cc(F)c(C#N)c(F)c3)c(F)c2)CC1.
What is the InChIKey of (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzoate?
The InChIKey is YNEWSKCFIAEOJV-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H23F4NO2/c1-2-3-15-4-6-16(7-5-15)8-9-17-10-22(28)24(23(29)11-17)25(31)32-18-12-20(26)19(14-30)21(27)13-18/h8-13,15-16H,2-7H2,1H3/b9-8+.
What are the key properties of (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzoate?
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzoate has a molecular weight of 445.46 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzoate is sourced from PubChem (CID 20717214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).