[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate

C29H31F3O3 — CID 88953335

IUPAC[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
SMILESC=CC1CCC(c2ccc(OC(=O)C3CCC(c4ccc(C5CO5)cc4F)CC3)c(F)c2F)CC1
InChIInChI=1S/C29H31F3O3/c1-2-17-3-5-19(6-4-17)23-13-14-25(28(32)27(23)31)35-29(33)20-9-7-18(8-10-20)22-12-11-21(15-24(22)30)26-16-34-26/h2,11-15,17-20,26H,1,3-10,16H2
InChIKeyMOHKHLJAEYDVJD-UHFFFAOYSA-N
MW484.56 g/mol
LogP7.51
Rot. Bonds6

About [4-(4-ethenylcyclohexyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate

[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate (PubChem CID 88953335) has the molecular formula C29H31F3O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is [4-(4-ethenylcyclohexyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
PubChem CID88953335
Molecular FormulaC29H31F3O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
SMILESC=CC1CCC(c2ccc(OC(=O)C3CCC(c4ccc(C5CO5)cc4F)CC3)c(F)c2F)CC1
InChIInChI=1S/C29H31F3O3/c1-2-17-3-5-19(6-4-17)23-13-14-25(28(32)27(23)31)35-29(33)20-9-7-18(8-10-20)22-12-11-21(15-24(22)30)26-16-34-26/h2,11-15,17-20,26H,1,3-10,16H2
InChIKeyMOHKHLJAEYDVJD-UHFFFAOYSA-N
XLogP7.51
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 57.51
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[4-(4-ethylphenyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
CID 88963655
2-[4-[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]cyclohexyl]-2-fluorophenyl]oxirane
CID 88953262
[2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
CID 88953463
(4-cyclohexyl-2,3-difluorophenyl) 4-(2-fluoro-4-methoxyphenyl)cyclohexane-1-carboxylate
CID 163618585
(2-fluoro-4-prop-2-enoxyphenyl) 4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexane-1-carboxylate
CID 163427042
[2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
CID 89124855
(2,3-difluoro-4-methoxyphenyl) 4-[6-(4-ethenylcyclohexyl)oxan-3-yl]cyclohexane-1-carboxylate
CID 154607400
[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-ethenylcyclohexane-1-carboxylate
CID 149417043
(2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
CID 89430790
2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenoxy]methyl]cyclohexyl]-3-fluorophenyl]oxirane
CID 89124670
1-(4-ethenylcyclohexyl)-2,3-difluoro-4-prop-2-enoxybenzene
CID 163533849
2-[4-[[4-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]cyclohexyl]methoxy]-3-fluorophenyl]oxirane
CID 88964237

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethenylcyclohexyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate?
The IUPAC name of [4-(4-ethenylcyclohexyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate (CID 88953335) is [4-(4-ethenylcyclohexyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-ethenylcyclohexyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-ethenylcyclohexyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate is C=CC1CCC(c2ccc(OC(=O)C3CCC(c4ccc(C5CO5)cc4F)CC3)c(F)c2F)CC1.
What is the InChIKey of [4-(4-ethenylcyclohexyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate?
The InChIKey is MOHKHLJAEYDVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3O3/c1-2-17-3-5-19(6-4-17)23-13-14-25(28(32)27(23)31)35-29(33)20-9-7-18(8-10-20)22-12-11-21(15-24(22)30)26-16-34-26/h2,11-15,17-20,26H,1,3-10,16H2.
What are the key properties of [4-(4-ethenylcyclohexyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate?
[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate has a molecular weight of 484.56 g/mol, XLogP of 7.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethenylcyclohexyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 88953335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).