(4-fluorophenyl) 4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexane-1-carboxylate

C25H35FO2 — CID 67806421

IUPAC(4-fluorophenyl) 4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexane-1-carboxylate
SMILESCCCC/C=C/C1CCC(C2CCC(C(=O)Oc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C25H35FO2/c1-2-3-4-5-6-19-7-9-20(10-8-19)21-11-13-22(14-12-21)25(27)28-24-17-15-23(26)16-18-24/h5-6,15-22H,2-4,7-14H2,1H3/b6-5+
InChIKeyDGULIBCIKNNEHG-AATRIKPKSA-N
MW386.55 g/mol
LogP7.09
Rot. Bonds7

About (4-fluorophenyl) 4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexane-1-carboxylate

(4-fluorophenyl) 4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexane-1-carboxylate (PubChem CID 67806421) has the molecular formula C25H35FO2 and a molecular weight of 386.55 g/mol. Its IUPAC name is (4-fluorophenyl) 4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexane-1-carboxylate
PubChem CID67806421
Molecular FormulaC25H35FO2
Molecular Weight386.55 g/mol
Exact Mass386.26
IUPAC Name(4-fluorophenyl) 4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexane-1-carboxylate
SMILESCCCC/C=C/C1CCC(C2CCC(C(=O)Oc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C25H35FO2/c1-2-3-4-5-6-19-7-9-20(10-8-19)21-11-13-22(14-12-21)25(27)28-24-17-15-23(26)16-18-24/h5-6,15-22H,2-4,7-14H2,1H3/b6-5+
InChIKeyDGULIBCIKNNEHG-AATRIKPKSA-N
XLogP7.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.55
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl) 4-pentanoylcyclohexane-1-carboxylate
CID 70444257
1-fluoro-4-[[4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexyl]methoxy]benzene
CID 19380410
[4-(4-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 14122067
(4-fluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139866770
(4-fluorophenyl) 4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylate
CID 170842223
(4-fluorophenyl) 4-(4-prop-2-enylcyclohexyl)cyclohexane-1-carboxylate
CID 67865279
(4-fluorophenyl) 4-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexane-1-carboxylate
CID 122502291
1-chloro-4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexane
CID 138567412
[4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
CID 20717287
(2,3-difluoro-4-heptoxyphenyl) 4-[(Z)-9-fluoronon-1-enyl]cyclohexane-1-carboxylate
CID 118316592
(4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334967
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexane-1-carboxylate?
The IUPAC name of (4-fluorophenyl) 4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexane-1-carboxylate (CID 67806421) is (4-fluorophenyl) 4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexane-1-carboxylate?
The canonical SMILES for (4-fluorophenyl) 4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexane-1-carboxylate is CCCC/C=C/C1CCC(C2CCC(C(=O)Oc3ccc(F)cc3)CC2)CC1.
What is the InChIKey of (4-fluorophenyl) 4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexane-1-carboxylate?
The InChIKey is DGULIBCIKNNEHG-AATRIKPKSA-N. The full InChI is InChI=1S/C25H35FO2/c1-2-3-4-5-6-19-7-9-20(10-8-19)21-11-13-22(14-12-21)25(27)28-24-17-15-23(26)16-18-24/h5-6,15-22H,2-4,7-14H2,1H3/b6-5+.
What are the key properties of (4-fluorophenyl) 4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexane-1-carboxylate?
(4-fluorophenyl) 4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexane-1-carboxylate has a molecular weight of 386.55 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 67806421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).