2-[2,3-difluoro-4-[[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]methoxy]phenyl]oxirane

C26H36F2O2 — CID 89276327

IUPAC2-[2,3-difluoro-4-[[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]methoxy]phenyl]oxirane
SMILESC/C=C/CCC1CCC(C2CCC(COc3ccc(C4CO4)c(F)c3F)CC2)CC1
InChIInChI=1S/C26H36F2O2/c1-2-3-4-5-18-6-10-20(11-7-18)21-12-8-19(9-13-21)16-29-23-15-14-22(24-17-30-24)25(27)26(23)28/h2-3,14-15,18-21,24H,4-13,16-17H2,1H3/b3-2+
InChIKeyIYPGJICULJDWCB-NSCUHMNNSA-N
MW418.57 g/mol
LogP7.38
Rot. Bonds8

About 2-[2,3-difluoro-4-[[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]methoxy]phenyl]oxirane

2-[2,3-difluoro-4-[[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]methoxy]phenyl]oxirane (PubChem CID 89276327) has the molecular formula C26H36F2O2 and a molecular weight of 418.57 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-[[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]methoxy]phenyl]oxirane.

Molecular Properties

Compound Name2-[2,3-difluoro-4-[[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]methoxy]phenyl]oxirane
PubChem CID89276327
Molecular FormulaC26H36F2O2
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name2-[2,3-difluoro-4-[[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]methoxy]phenyl]oxirane
SMILESC/C=C/CCC1CCC(C2CCC(COc3ccc(C4CO4)c(F)c3F)CC2)CC1
InChIInChI=1S/C26H36F2O2/c1-2-3-4-5-18-6-10-20(11-7-18)21-12-8-19(9-13-21)16-29-23-15-14-22(24-17-30-24)25(27)26(23)28/h2-3,14-15,18-21,24H,4-13,16-17H2,1H3/b3-2+
InChIKeyIYPGJICULJDWCB-NSCUHMNNSA-N
XLogP7.38
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2,3-difluoro-4-[[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]methoxy]phenyl]oxirane with MolForge

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Related Compounds

2-(4-ethoxy-2,3-difluorophenyl)-5-[(E)-pent-3-enyl]oxane
CID 176777875
2-[3-chloro-2-fluoro-4-[4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]cyclohexyl]phenyl]oxirane
CID 89046705
2-[4-[4-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
CID 88957907
5-(2,3-difluoro-4-propoxyphenyl)-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane
CID 91102344
2-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967592
2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]oxane
CID 58021203
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-2-(4-pent-3-enylcyclohexyl)oxane
CID 91311432
2-[4-[4-[[4-(4-ethylcyclohexyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]oxirane
CID 88963986
5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane
CID 58021312
5-[4-[(Z)-4,5-difluoropent-3-enyl]cyclohexyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane
CID 118316616
2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]oxane
CID 58021362
2-(4-ethoxy-2,3-difluorophenyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane
CID 67968439

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-[[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]methoxy]phenyl]oxirane?
The IUPAC name of 2-[2,3-difluoro-4-[[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]methoxy]phenyl]oxirane (CID 89276327) is 2-[2,3-difluoro-4-[[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]methoxy]phenyl]oxirane.
What is the SMILES notation for 2-[2,3-difluoro-4-[[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]methoxy]phenyl]oxirane?
The canonical SMILES for 2-[2,3-difluoro-4-[[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]methoxy]phenyl]oxirane is C/C=C/CCC1CCC(C2CCC(COc3ccc(C4CO4)c(F)c3F)CC2)CC1.
What is the InChIKey of 2-[2,3-difluoro-4-[[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]methoxy]phenyl]oxirane?
The InChIKey is IYPGJICULJDWCB-NSCUHMNNSA-N. The full InChI is InChI=1S/C26H36F2O2/c1-2-3-4-5-18-6-10-20(11-7-18)21-12-8-19(9-13-21)16-29-23-15-14-22(24-17-30-24)25(27)26(23)28/h2-3,14-15,18-21,24H,4-13,16-17H2,1H3/b3-2+.
What are the key properties of 2-[2,3-difluoro-4-[[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]methoxy]phenyl]oxirane?
2-[2,3-difluoro-4-[[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]methoxy]phenyl]oxirane has a molecular weight of 418.57 g/mol, XLogP of 7.38, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-difluoro-4-[[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]methoxy]phenyl]oxirane is sourced from PubChem (CID 89276327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).