[4-[4-(4-but-3-enylphenyl)phenyl]cyclohexyl] 4-ethoxy-2,3-difluorobenzoate

C31H32F2O3 — CID 154607310

IUPAC[4-[4-(4-but-3-enylphenyl)phenyl]cyclohexyl] 4-ethoxy-2,3-difluorobenzoate
SMILESC=CCCc1ccc(-c2ccc(C3CCC(OC(=O)c4ccc(OCC)c(F)c4F)CC3)cc2)cc1
InChIInChI=1S/C31H32F2O3/c1-3-5-6-21-7-9-22(10-8-21)23-11-13-24(14-12-23)25-15-17-26(18-16-25)36-31(34)27-19-20-28(35-4-2)30(33)29(27)32/h3,7-14,19-20,25-26H,1,4-6,15-18H2,2H3
InChIKeyWORXCPIVPGWCRB-UHFFFAOYSA-N
MW490.59 g/mol
LogP8.03
Rot. Bonds9

About [4-[4-(4-but-3-enylphenyl)phenyl]cyclohexyl] 4-ethoxy-2,3-difluorobenzoate

[4-[4-(4-but-3-enylphenyl)phenyl]cyclohexyl] 4-ethoxy-2,3-difluorobenzoate (PubChem CID 154607310) has the molecular formula C31H32F2O3 and a molecular weight of 490.59 g/mol. Its IUPAC name is [4-[4-(4-but-3-enylphenyl)phenyl]cyclohexyl] 4-ethoxy-2,3-difluorobenzoate.

Molecular Properties

Compound Name[4-[4-(4-but-3-enylphenyl)phenyl]cyclohexyl] 4-ethoxy-2,3-difluorobenzoate
PubChem CID154607310
Molecular FormulaC31H32F2O3
Molecular Weight490.59 g/mol
Exact Mass490.23
IUPAC Name[4-[4-(4-but-3-enylphenyl)phenyl]cyclohexyl] 4-ethoxy-2,3-difluorobenzoate
SMILESC=CCCc1ccc(-c2ccc(C3CCC(OC(=O)c4ccc(OCC)c(F)c4F)CC3)cc2)cc1
InChIInChI=1S/C31H32F2O3/c1-3-5-6-21-7-9-22(10-8-21)23-11-13-24(14-12-23)25-15-17-26(18-16-25)36-31(34)27-19-20-28(35-4-2)30(33)29(27)32/h3,7-14,19-20,25-26H,1,4-6,15-18H2,2H3
InChIKeyWORXCPIVPGWCRB-UHFFFAOYSA-N
XLogP8.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl] 4-(4-ethoxyphenyl)-2,3-difluorobenzoate
CID 89430165
[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-prop-2-enoxybenzoate
CID 89431112
1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607362
1-[[4-[4-(4-but-3-enylcyclohexyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 154607274
1-[4-[(E)-2-[4-(4-but-3-enylphenyl)cyclohexyl]ethenyl]cyclohexyl]-4-butoxy-2,3-difluorobenzene
CID 154607293
1-ethoxy-2,3-difluoro-4-[2-[4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]cyclohexyl]ethyl]benzene
CID 154607414
1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]ethyl]-4-ethoxy-2,3-difluorobenzene
CID 154607190
[4-(2,3-difluoro-4-methylphenyl)cyclohexyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]benzoate
CID 58453622
1-[2-(4-but-3-enylphenyl)ethynyl]-4-ethoxy-2,3-difluorobenzene
CID 139767130
1-ethoxy-2,3-difluoro-4-[[4-(4-propylphenyl)cyclohexyl]methoxy]benzene
CID 118595885
4-but-3-enyl-2-fluoro-1-[4-(4-propoxycyclohexyl)phenyl]benzene
CID 139749386
4-[4-[4-(4-but-3-enylcyclohexyl)phenyl]phenyl]-1-ethoxy-2-fluorobenzene
CID 138459506

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-but-3-enylphenyl)phenyl]cyclohexyl] 4-ethoxy-2,3-difluorobenzoate?
The IUPAC name of [4-[4-(4-but-3-enylphenyl)phenyl]cyclohexyl] 4-ethoxy-2,3-difluorobenzoate (CID 154607310) is [4-[4-(4-but-3-enylphenyl)phenyl]cyclohexyl] 4-ethoxy-2,3-difluorobenzoate.
What is the SMILES notation for [4-[4-(4-but-3-enylphenyl)phenyl]cyclohexyl] 4-ethoxy-2,3-difluorobenzoate?
The canonical SMILES for [4-[4-(4-but-3-enylphenyl)phenyl]cyclohexyl] 4-ethoxy-2,3-difluorobenzoate is C=CCCc1ccc(-c2ccc(C3CCC(OC(=O)c4ccc(OCC)c(F)c4F)CC3)cc2)cc1.
What is the InChIKey of [4-[4-(4-but-3-enylphenyl)phenyl]cyclohexyl] 4-ethoxy-2,3-difluorobenzoate?
The InChIKey is WORXCPIVPGWCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2O3/c1-3-5-6-21-7-9-22(10-8-21)23-11-13-24(14-12-23)25-15-17-26(18-16-25)36-31(34)27-19-20-28(35-4-2)30(33)29(27)32/h3,7-14,19-20,25-26H,1,4-6,15-18H2,2H3.
What are the key properties of [4-[4-(4-but-3-enylphenyl)phenyl]cyclohexyl] 4-ethoxy-2,3-difluorobenzoate?
[4-[4-(4-but-3-enylphenyl)phenyl]cyclohexyl] 4-ethoxy-2,3-difluorobenzoate has a molecular weight of 490.59 g/mol, XLogP of 8.03, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-but-3-enylphenyl)phenyl]cyclohexyl] 4-ethoxy-2,3-difluorobenzoate is sourced from PubChem (CID 154607310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).