(4-fluorophenyl) 4-(4-prop-2-enylcyclohexyl)cyclohexane-1-carboxylate

C22H29FO2 — CID 67865279

IUPAC(4-fluorophenyl) 4-(4-prop-2-enylcyclohexyl)cyclohexane-1-carboxylate
SMILESC=CCC1CCC(C2CCC(C(=O)Oc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C22H29FO2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)22(24)25-21-14-12-20(23)13-15-21/h2,12-19H,1,3-11H2
InChIKeyOYPTYNQMSGTVRV-UHFFFAOYSA-N
MW344.47 g/mol
LogP5.92
Rot. Bonds5

About (4-fluorophenyl) 4-(4-prop-2-enylcyclohexyl)cyclohexane-1-carboxylate

(4-fluorophenyl) 4-(4-prop-2-enylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 67865279) has the molecular formula C22H29FO2 and a molecular weight of 344.47 g/mol. Its IUPAC name is (4-fluorophenyl) 4-(4-prop-2-enylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 4-(4-prop-2-enylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID67865279
Molecular FormulaC22H29FO2
Molecular Weight344.47 g/mol
Exact Mass344.22
IUPAC Name(4-fluorophenyl) 4-(4-prop-2-enylcyclohexyl)cyclohexane-1-carboxylate
SMILESC=CCC1CCC(C2CCC(C(=O)Oc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C22H29FO2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)22(24)25-21-14-12-20(23)13-15-21/h2,12-19H,1,3-11H2
InChIKeyOYPTYNQMSGTVRV-UHFFFAOYSA-N
XLogP5.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.47
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3,4-difluorophenyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate
CID 70378138
[4-(4-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 14122067
[4-(4-methylcyclohexyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate
CID 59499026
(4-fluorophenyl) 4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylate
CID 170842223
(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-(3-methylcyclobutyl)ethyl]cyclohexane-1-carboxylate
CID 70405606
ethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 142301465
[4-[(E)-3-oxo-3-propoxyprop-1-enyl]phenyl] 4-prop-2-enylcyclohexane-1-carboxylate
CID 173096976
(4-fluorophenyl) 4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexane-1-carboxylate
CID 67806421
(4-prop-2-enoxyphenyl) 4-ethylcyclohexane-1-carboxylate
CID 15218955
(4-fluorophenyl) 4-pentanoylcyclohexane-1-carboxylate
CID 70444257
(4-propanoyloxyphenyl) 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
CID 23334818

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 4-(4-prop-2-enylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of (4-fluorophenyl) 4-(4-prop-2-enylcyclohexyl)cyclohexane-1-carboxylate (CID 67865279) is (4-fluorophenyl) 4-(4-prop-2-enylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 4-(4-prop-2-enylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-fluorophenyl) 4-(4-prop-2-enylcyclohexyl)cyclohexane-1-carboxylate is C=CCC1CCC(C2CCC(C(=O)Oc3ccc(F)cc3)CC2)CC1.
What is the InChIKey of (4-fluorophenyl) 4-(4-prop-2-enylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is OYPTYNQMSGTVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FO2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)22(24)25-21-14-12-20(23)13-15-21/h2,12-19H,1,3-11H2.
What are the key properties of (4-fluorophenyl) 4-(4-prop-2-enylcyclohexyl)cyclohexane-1-carboxylate?
(4-fluorophenyl) 4-(4-prop-2-enylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 344.47 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 4-(4-prop-2-enylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 67865279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).