[4-(3,4-difluorophenyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate

C22H22F2O2 — CID 70378138

IUPAC[4-(3,4-difluorophenyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1CCC(C(=O)Oc2ccc(-c3ccc(F)c(F)c3)cc2)CC1
InChIInChI=1S/C22H22F2O2/c1-2-3-15-4-6-17(7-5-15)22(25)26-19-11-8-16(9-12-19)18-10-13-20(23)21(24)14-18/h2,8-15,17H,1,3-7H2
InChIKeyGCZSHJFEMINOBS-UHFFFAOYSA-N
MW356.41 g/mol
LogP5.92
Rot. Bonds5

About [4-(3,4-difluorophenyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate

[4-(3,4-difluorophenyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate (PubChem CID 70378138) has the molecular formula C22H22F2O2 and a molecular weight of 356.41 g/mol. Its IUPAC name is [4-(3,4-difluorophenyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(3,4-difluorophenyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate
PubChem CID70378138
Molecular FormulaC22H22F2O2
Molecular Weight356.41 g/mol
Exact Mass356.16
IUPAC Name[4-(3,4-difluorophenyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1CCC(C(=O)Oc2ccc(-c3ccc(F)c(F)c3)cc2)CC1
InChIInChI=1S/C22H22F2O2/c1-2-3-15-4-6-17(7-5-15)22(25)26-19-11-8-16(9-12-19)18-10-13-20(23)21(24)14-18/h2,8-15,17H,1,3-7H2
InChIKeyGCZSHJFEMINOBS-UHFFFAOYSA-N
XLogP5.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.41
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-fluorophenyl) 4-(4-prop-2-enylcyclohexyl)cyclohexane-1-carboxylate
CID 67865279
[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate
CID 54263129
[4-(4-methylcyclohexyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate
CID 59499026
(4-prop-2-enoxyphenyl) 4-ethylcyclohexane-1-carboxylate
CID 15218955
[4-[(E)-3-oxo-3-propoxyprop-1-enyl]phenyl] 4-prop-2-enylcyclohexane-1-carboxylate
CID 173096976
(4-chlorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate
CID 71395234
[4-[4-(methylideneamino)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate
CID 59944846
(3,4-difluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate;molecular hydrogen;(3,4,5-trifluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate
CID 159773251
[4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate
CID 122549311
(3-fluoro-4-prop-2-enoxyphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139869771
[4-(4-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 14122067
(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 161466235

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-difluorophenyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate?
The IUPAC name of [4-(3,4-difluorophenyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate (CID 70378138) is [4-(3,4-difluorophenyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(3,4-difluorophenyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(3,4-difluorophenyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate is C=CCC1CCC(C(=O)Oc2ccc(-c3ccc(F)c(F)c3)cc2)CC1.
What is the InChIKey of [4-(3,4-difluorophenyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate?
The InChIKey is GCZSHJFEMINOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2O2/c1-2-3-15-4-6-17(7-5-15)22(25)26-19-11-8-16(9-12-19)18-10-13-20(23)21(24)14-18/h2,8-15,17H,1,3-7H2.
What are the key properties of [4-(3,4-difluorophenyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate?
[4-(3,4-difluorophenyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate has a molecular weight of 356.41 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-(3,4-difluorophenyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 70378138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).