[4-(3,4-difluorophenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate

C24H29F2NO2 — CID 18394018

IUPAC[4-(3,4-difluorophenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
SMILESN#C/C=C/CCC1CCC(C(=O)OC2CCC(c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C24H29F2NO2/c25-22-14-11-20(16-23(22)26)18-9-12-21(13-10-18)29-24(28)19-7-5-17(6-8-19)4-2-1-3-15-27/h1,3,11,14,16-19,21H,2,4-10,12-13H2/b3-1+
InChIKeyFWNJMMDCAZBGDA-HNQUOIGGSA-N
MW401.50 g/mol
LogP6.20
Rot. Bonds6

About [4-(3,4-difluorophenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate

[4-(3,4-difluorophenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate (PubChem CID 18394018) has the molecular formula C24H29F2NO2 and a molecular weight of 401.50 g/mol. Its IUPAC name is [4-(3,4-difluorophenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(3,4-difluorophenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
PubChem CID18394018
Molecular FormulaC24H29F2NO2
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Name[4-(3,4-difluorophenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
SMILESN#C/C=C/CCC1CCC(C(=O)OC2CCC(c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C24H29F2NO2/c25-22-14-11-20(16-23(22)26)18-9-12-21(13-10-18)29-24(28)19-7-5-17(6-8-19)4-2-1-3-15-27/h1,3,11,14,16-19,21H,2,4-10,12-13H2/b3-1+
InChIKeyFWNJMMDCAZBGDA-HNQUOIGGSA-N
XLogP6.20
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.50
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(3,4-difluorophenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

[4-(3,4-difluorophenyl)cyclohexyl] 4-(2-cyanoethenyl)cyclohexane-1-carboxylate
CID 54198885
[4-[(E)-4-cyanobut-3-enyl]cyclohexyl] 4-(4-pentylphenyl)cyclohexane-1-carboxylate
CID 18394061
[4-(4-hexylphenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18394129
(4-ethylcyclohexyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18394200
(E)-5-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]pent-2-enoic acid
CID 67643873
(Z)-5-[4-[[4-(3,4-difluorophenyl)cyclohexyl]methoxy]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67590331
(4-pent-3-enylcyclohexyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate
CID 91358689
3-[4-[[4-(3,4-difluorophenyl)cyclohexyl]methoxy]cyclohexyl]prop-2-enenitrile
CID 54137400
4-[4-[4-(4-cyanobut-3-enyl)cyclohexyl]cyclohexyl]benzonitrile
CID 54106459
[4-(3,4-difluorophenyl)cyclohexyl] pent-4-enoate
CID 139645779
(4-butylcyclohexyl) 4-(6-cyanohexa-3,5-dienyl)cyclohexane-1-carboxylate
CID 54044582
(2E,4E)-7-[4-[2-[4-(4-fluorophenyl)cyclohexyl]ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613894

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-difluorophenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate?
The IUPAC name of [4-(3,4-difluorophenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate (CID 18394018) is [4-(3,4-difluorophenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(3,4-difluorophenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate?
The canonical SMILES for [4-(3,4-difluorophenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate is N#C/C=C/CCC1CCC(C(=O)OC2CCC(c3ccc(F)c(F)c3)CC2)CC1.
What is the InChIKey of [4-(3,4-difluorophenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate?
The InChIKey is FWNJMMDCAZBGDA-HNQUOIGGSA-N. The full InChI is InChI=1S/C24H29F2NO2/c25-22-14-11-20(16-23(22)26)18-9-12-21(13-10-18)29-24(28)19-7-5-17(6-8-19)4-2-1-3-15-27/h1,3,11,14,16-19,21H,2,4-10,12-13H2/b3-1+.
What are the key properties of [4-(3,4-difluorophenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate?
[4-(3,4-difluorophenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate has a molecular weight of 401.50 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-difluorophenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 18394018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).