2-[2-fluoro-5-methyl-4-[2-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]ethyl]phenyl]oxirane

C28H41FO — CID 89002428

IUPAC2-[2-fluoro-5-methyl-4-[2-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]ethyl]phenyl]oxirane
SMILESCCCC1CCC(/C=C/C2CCC(CCc3cc(F)c(C4CO4)cc3C)CC2)CC1
InChIInChI=1S/C28H41FO/c1-3-4-21-5-7-22(8-6-21)9-10-23-11-13-24(14-12-23)15-16-25-18-27(29)26(17-20(25)2)28-19-30-28/h9-10,17-18,21-24,28H,3-8,11-16,19H2,1-2H3/b10-9+
InChIKeyGGDNOXPDMSZFDG-MDZDMXLPSA-N
MW412.63 g/mol
LogP8.11
Rot. Bonds8

About 2-[2-fluoro-5-methyl-4-[2-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]ethyl]phenyl]oxirane

2-[2-fluoro-5-methyl-4-[2-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]ethyl]phenyl]oxirane (PubChem CID 89002428) has the molecular formula C28H41FO and a molecular weight of 412.63 g/mol. Its IUPAC name is 2-[2-fluoro-5-methyl-4-[2-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]ethyl]phenyl]oxirane.

Molecular Properties

Compound Name2-[2-fluoro-5-methyl-4-[2-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]ethyl]phenyl]oxirane
PubChem CID89002428
Molecular FormulaC28H41FO
Molecular Weight412.63 g/mol
Exact Mass412.31
IUPAC Name2-[2-fluoro-5-methyl-4-[2-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]ethyl]phenyl]oxirane
SMILESCCCC1CCC(/C=C/C2CCC(CCc3cc(F)c(C4CO4)cc3C)CC2)CC1
InChIInChI=1S/C28H41FO/c1-3-4-21-5-7-22(8-6-21)9-10-23-11-13-24(14-12-23)15-16-25-18-27(29)26(17-20(25)2)28-19-30-28/h9-10,17-18,21-24,28H,3-8,11-16,19H2,1-2H3/b10-9+
InChIKeyGGDNOXPDMSZFDG-MDZDMXLPSA-N
XLogP8.11
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.63
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl]ethyl]-3-fluorophenyl]oxirane
CID 88964043
2-[3-(difluoromethyl)-2-fluoro-4-[3-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]phenyl]oxirane
CID 89009092
2-[5-ethyl-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]phenyl]oxirane
CID 89217513
2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)naphthalen-2-yl]oxirane
CID 89069191
1-methyl-4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexane
CID 143239770
2-[4-[2,3-difluoro-4-[2-(5-prop-1-enyloxan-2-yl)ethyl]phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 76816050
2-[2-fluoro-4-[(E)-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethenyl]-3-(trifluoromethyl)phenyl]oxirane
CID 89009010
2-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2-chloro-3-fluorophenyl]oxirane
CID 89046620
2-[5-methyl-4-[(E)-2-(4-methylcyclohexyl)ethenyl]-2,3-bis(trifluoromethyl)phenyl]oxirane
CID 89227304
2-[3,4-difluoro-6-[2-(4-propylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxirane
CID 89069162
2-fluoro-1-[2-(4-propylcyclohexyl)ethyl]-4-(trifluoromethyl)benzene
CID 139608148
1-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethyl]phenyl]butan-1-ol
CID 88997587

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-methyl-4-[2-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]ethyl]phenyl]oxirane?
The IUPAC name of 2-[2-fluoro-5-methyl-4-[2-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]ethyl]phenyl]oxirane (CID 89002428) is 2-[2-fluoro-5-methyl-4-[2-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]ethyl]phenyl]oxirane.
What is the SMILES notation for 2-[2-fluoro-5-methyl-4-[2-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]ethyl]phenyl]oxirane?
The canonical SMILES for 2-[2-fluoro-5-methyl-4-[2-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]ethyl]phenyl]oxirane is CCCC1CCC(/C=C/C2CCC(CCc3cc(F)c(C4CO4)cc3C)CC2)CC1.
What is the InChIKey of 2-[2-fluoro-5-methyl-4-[2-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]ethyl]phenyl]oxirane?
The InChIKey is GGDNOXPDMSZFDG-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H41FO/c1-3-4-21-5-7-22(8-6-21)9-10-23-11-13-24(14-12-23)15-16-25-18-27(29)26(17-20(25)2)28-19-30-28/h9-10,17-18,21-24,28H,3-8,11-16,19H2,1-2H3/b10-9+.
What are the key properties of 2-[2-fluoro-5-methyl-4-[2-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]ethyl]phenyl]oxirane?
2-[2-fluoro-5-methyl-4-[2-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]ethyl]phenyl]oxirane has a molecular weight of 412.63 g/mol, XLogP of 8.11, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-methyl-4-[2-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]ethyl]phenyl]oxirane is sourced from PubChem (CID 89002428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).