2-[5-ethyl-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]phenyl]oxirane

C20H28F2O2 — CID 89217513

IUPAC2-[5-ethyl-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]phenyl]oxirane
SMILESCCCC1CCC(COc2c(CC)cc(C3CO3)c(F)c2F)CC1
InChIInChI=1S/C20H28F2O2/c1-3-5-13-6-8-14(9-7-13)11-24-20-15(4-2)10-16(17-12-23-17)18(21)19(20)22/h10,13-14,17H,3-9,11-12H2,1-2H3
InChIKeyPHPCDTYCOQCCDF-UHFFFAOYSA-N
MW338.44 g/mol
LogP5.58
Rot. Bonds7

About 2-[5-ethyl-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]phenyl]oxirane

2-[5-ethyl-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]phenyl]oxirane (PubChem CID 89217513) has the molecular formula C20H28F2O2 and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-[5-ethyl-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]phenyl]oxirane.

Molecular Properties

Compound Name2-[5-ethyl-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]phenyl]oxirane
PubChem CID89217513
Molecular FormulaC20H28F2O2
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name2-[5-ethyl-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]phenyl]oxirane
SMILESCCCC1CCC(COc2c(CC)cc(C3CO3)c(F)c2F)CC1
InChIInChI=1S/C20H28F2O2/c1-3-5-13-6-8-14(9-7-13)11-24-20-15(4-2)10-16(17-12-23-17)18(21)19(20)22/h10,13-14,17H,3-9,11-12H2,1-2H3
InChIKeyPHPCDTYCOQCCDF-UHFFFAOYSA-N
XLogP5.58
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.44
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[[2,3-difluoro-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexyl]-2-fluorophenyl]oxirane
CID 89124555
2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)naphthalen-2-yl]oxirane
CID 89069191
2-[3,4-difluoro-6-[2-(4-propylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxirane
CID 89069162
(2R,4aS,6S,8aR)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 87862554
5-[5-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]oxan-2-yl]-2-ethylpyrimidine
CID 67968630
2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535326
2-[2-fluoro-5-methyl-4-[2-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]ethyl]phenyl]oxirane
CID 89002428
2-[4-[4-[[4-(4-ethylcyclohexyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]oxirane
CID 88963986
5-bromo-1,2-difluoro-3-[(4-propylcyclohexyl)methoxy]benzene
CID 134464969
2-[4-[2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl]ethyl]-3-fluorophenyl]oxirane
CID 88964043
2-[3-chloro-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]oxirane
CID 89021617
4-[[2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]phenoxy]methyl]cyclohexane-1-carbaldehyde
CID 102522412

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]phenyl]oxirane?
The IUPAC name of 2-[5-ethyl-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]phenyl]oxirane (CID 89217513) is 2-[5-ethyl-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]phenyl]oxirane.
What is the SMILES notation for 2-[5-ethyl-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]phenyl]oxirane?
The canonical SMILES for 2-[5-ethyl-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]phenyl]oxirane is CCCC1CCC(COc2c(CC)cc(C3CO3)c(F)c2F)CC1.
What is the InChIKey of 2-[5-ethyl-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]phenyl]oxirane?
The InChIKey is PHPCDTYCOQCCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2O2/c1-3-5-13-6-8-14(9-7-13)11-24-20-15(4-2)10-16(17-12-23-17)18(21)19(20)22/h10,13-14,17H,3-9,11-12H2,1-2H3.
What are the key properties of 2-[5-ethyl-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]phenyl]oxirane?
2-[5-ethyl-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]phenyl]oxirane has a molecular weight of 338.44 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]phenyl]oxirane is sourced from PubChem (CID 89217513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).