[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-ethenylcyclohexane-1-carboxylate

C29H40F2O3 — CID 149417043

IUPAC[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-ethenylcyclohexane-1-carboxylate
SMILESC=CC1CCC(C(=O)OC2CCC(C3CCC(c4ccc(OCC)c(F)c4F)CC3)CC2)CC1
InChIInChI=1S/C29H40F2O3/c1-3-19-5-7-23(8-6-19)29(32)34-24-15-13-21(14-16-24)20-9-11-22(12-10-20)25-17-18-26(33-4-2)28(31)27(25)30/h3,17-24H,1,4-16H2,2H3
InChIKeyYSJOZESHFOQFFZ-UHFFFAOYSA-N
MW474.63 g/mol
LogP7.73
Rot. Bonds7

About [4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-ethenylcyclohexane-1-carboxylate

[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-ethenylcyclohexane-1-carboxylate (PubChem CID 149417043) has the molecular formula C29H40F2O3 and a molecular weight of 474.63 g/mol. Its IUPAC name is [4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-ethenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-ethenylcyclohexane-1-carboxylate
PubChem CID149417043
Molecular FormulaC29H40F2O3
Molecular Weight474.63 g/mol
Exact Mass474.29
IUPAC Name[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-ethenylcyclohexane-1-carboxylate
SMILESC=CC1CCC(C(=O)OC2CCC(C3CCC(c4ccc(OCC)c(F)c4F)CC3)CC2)CC1
InChIInChI=1S/C29H40F2O3/c1-3-19-5-7-23(8-6-19)29(32)34-24-15-13-21(14-16-24)20-9-11-22(12-10-20)25-17-18-26(33-4-2)28(31)27(25)30/h3,17-24H,1,4-16H2,2H3
InChIKeyYSJOZESHFOQFFZ-UHFFFAOYSA-N
XLogP7.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-ethenylcyclohexane-1-carboxylate with MolForge

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Related Compounds

[4-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-methylphenyl)cyclohexane-1-carboxylate
CID 58453603
5-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021165
5-(4-ethenylcyclohexyl)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021262
1-(4-ethenylcyclohexyl)-2,3-difluoro-4-propoxybenzene
CID 20621743
1-(4-ethenylcyclohexyl)-2,3-difluoro-4-prop-2-enoxybenzene
CID 163533849
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 20621688
2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]acetic acid
CID 130281438
2-ethenyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]oxane
CID 58021340
1-ethoxy-2,3-difluoro-4-[4-(3-methylidenecyclobutyl)cyclohexyl]benzene
CID 59346093
1-butoxy-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene;2,3-difluoro-1-methoxy-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene;2,3-difluoro-1-pentoxy-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene;2,3-difluoro-1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-4-propoxybenzene;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-heptoxybenzene;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-hexoxybenzene;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-nonoxybenzene;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-octoxybenzene;1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 157363341
1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-[(E)-prop-1-enoxy]benzene
CID 90161378
(4-propylcyclohexyl) 4-[6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
CID 67967374

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-ethenylcyclohexane-1-carboxylate?
The IUPAC name of [4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-ethenylcyclohexane-1-carboxylate (CID 149417043) is [4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-ethenylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-ethenylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-ethenylcyclohexane-1-carboxylate is C=CC1CCC(C(=O)OC2CCC(C3CCC(c4ccc(OCC)c(F)c4F)CC3)CC2)CC1.
What is the InChIKey of [4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-ethenylcyclohexane-1-carboxylate?
The InChIKey is YSJOZESHFOQFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F2O3/c1-3-19-5-7-23(8-6-19)29(32)34-24-15-13-21(14-16-24)20-9-11-22(12-10-20)25-17-18-26(33-4-2)28(31)27(25)30/h3,17-24H,1,4-16H2,2H3.
What are the key properties of [4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-ethenylcyclohexane-1-carboxylate?
[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-ethenylcyclohexane-1-carboxylate has a molecular weight of 474.63 g/mol, XLogP of 7.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-ethenylcyclohexane-1-carboxylate is sourced from PubChem (CID 149417043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).