(4-fluorophenyl) 4-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexane-1-carboxylate

C31H43F3O3 — CID 122502291

IUPAC(4-fluorophenyl) 4-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexane-1-carboxylate
SMILESCCCC1CCC(/C=C/C2CCC(C(F)(F)OC3CCC(C(=O)Oc4ccc(F)cc4)CC3)CC2)CC1
InChIInChI=1S/C31H43F3O3/c1-2-3-22-4-6-23(7-5-22)8-9-24-10-14-26(15-11-24)31(33,34)37-29-18-12-25(13-19-29)30(35)36-28-20-16-27(32)17-21-28/h8-9,16-17,20-26,29H,2-7,10-15,18-19H2,1H3/b9-8+
InChIKeyHKESJTVFRIYKLL-CMDGGOBGSA-N
MW520.68 g/mol
LogP8.87
Rot. Bonds9

About (4-fluorophenyl) 4-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexane-1-carboxylate

(4-fluorophenyl) 4-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexane-1-carboxylate (PubChem CID 122502291) has the molecular formula C31H43F3O3 and a molecular weight of 520.68 g/mol. Its IUPAC name is (4-fluorophenyl) 4-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 4-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexane-1-carboxylate
PubChem CID122502291
Molecular FormulaC31H43F3O3
Molecular Weight520.68 g/mol
Exact Mass520.32
IUPAC Name(4-fluorophenyl) 4-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexane-1-carboxylate
SMILESCCCC1CCC(/C=C/C2CCC(C(F)(F)OC3CCC(C(=O)Oc4ccc(F)cc4)CC3)CC2)CC1
InChIInChI=1S/C31H43F3O3/c1-2-3-22-4-6-23(7-5-22)8-9-24-10-14-26(15-11-24)31(33,34)37-29-18-12-25(13-19-29)30(35)36-28-20-16-27(32)17-21-28/h8-9,16-17,20-26,29H,2-7,10-15,18-19H2,1H3/b9-8+
InChIKeyHKESJTVFRIYKLL-CMDGGOBGSA-N
XLogP8.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl) 4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylate
CID 170842223
(4-fluorophenyl) 4-(4-propylcyclohexanecarbonyl)oxybenzoate
CID 22131611
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[(E)-2-[4-[difluoro-(4-methylcyclohexyl)methoxy]cyclohexyl]ethenyl]cyclohexane-1-carboxylate
CID 122502276
[4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
CID 20717287
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
1-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-4-fluorobenzene
CID 122502006
(4-fluorophenyl) 4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexane-1-carboxylate
CID 67806421
[4-(difluoromethoxy)phenyl] 4-propylcyclohexane-1-carboxylate
CID 19436452
(4-fluorophenyl) 4-[2-(3-methylcyclobutyl)ethyl]cyclohexane-1-carboxylate
CID 70405606
[4-(4-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 14122067
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
CID 70173581

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 4-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexane-1-carboxylate?
The IUPAC name of (4-fluorophenyl) 4-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexane-1-carboxylate (CID 122502291) is (4-fluorophenyl) 4-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 4-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexane-1-carboxylate?
The canonical SMILES for (4-fluorophenyl) 4-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexane-1-carboxylate is CCCC1CCC(/C=C/C2CCC(C(F)(F)OC3CCC(C(=O)Oc4ccc(F)cc4)CC3)CC2)CC1.
What is the InChIKey of (4-fluorophenyl) 4-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexane-1-carboxylate?
The InChIKey is HKESJTVFRIYKLL-CMDGGOBGSA-N. The full InChI is InChI=1S/C31H43F3O3/c1-2-3-22-4-6-23(7-5-22)8-9-24-10-14-26(15-11-24)31(33,34)37-29-18-12-25(13-19-29)30(35)36-28-20-16-27(32)17-21-28/h8-9,16-17,20-26,29H,2-7,10-15,18-19H2,1H3/b9-8+.
What are the key properties of (4-fluorophenyl) 4-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexane-1-carboxylate?
(4-fluorophenyl) 4-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexane-1-carboxylate has a molecular weight of 520.68 g/mol, XLogP of 8.87, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 4-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 122502291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).