2-[3-(difluoromethyl)-2-fluoro-4-[3-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]phenyl]oxirane

C26H28F4O — CID 89009092

IUPAC2-[3-(difluoromethyl)-2-fluoro-4-[3-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]phenyl]oxirane
SMILESCCCC1CCC(/C=C/c2ccc(-c3ccc(C4CO4)c(F)c3C(F)F)cc2F)CC1
InChIInChI=1S/C26H28F4O/c1-2-3-16-4-6-17(7-5-16)8-9-18-10-11-19(14-22(18)27)20-12-13-21(23-15-31-23)25(28)24(20)26(29)30/h8-14,16-17,23,26H,2-7,15H2,1H3/b9-8+
InChIKeyADYVMKLYDTTWBL-CMDGGOBGSA-N
MW432.50 g/mol
LogP8.26
Rot. Bonds7

About 2-[3-(difluoromethyl)-2-fluoro-4-[3-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]phenyl]oxirane

2-[3-(difluoromethyl)-2-fluoro-4-[3-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]phenyl]oxirane (PubChem CID 89009092) has the molecular formula C26H28F4O and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-2-fluoro-4-[3-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]phenyl]oxirane.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-2-fluoro-4-[3-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]phenyl]oxirane
PubChem CID89009092
Molecular FormulaC26H28F4O
Molecular Weight432.50 g/mol
Exact Mass432.21
IUPAC Name2-[3-(difluoromethyl)-2-fluoro-4-[3-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]phenyl]oxirane
SMILESCCCC1CCC(/C=C/c2ccc(-c3ccc(C4CO4)c(F)c3C(F)F)cc2F)CC1
InChIInChI=1S/C26H28F4O/c1-2-3-16-4-6-17(7-5-16)8-9-18-10-11-19(14-22(18)27)20-12-13-21(23-15-31-23)25(28)24(20)26(29)30/h8-14,16-17,23,26H,2-7,15H2,1H3/b9-8+
InChIKeyADYVMKLYDTTWBL-CMDGGOBGSA-N
XLogP8.26
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(difluoromethyl)-1-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzene
CID 58953303
2-[2-fluoro-4-[(E)-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethenyl]-3-(trifluoromethyl)phenyl]oxirane
CID 89009010
2-[4-[2-[2-(difluoromethyl)-3-fluoro-4-methylphenyl]ethenyl]cyclohexyl]-5-propyloxane
CID 123640258
2-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535595
2-[2,3-difluoro-4-(4-fluorophenyl)phenyl]-5-propyloxane
CID 118593500
2-[2-fluoro-5-methyl-4-[2-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]ethyl]phenyl]oxirane
CID 89002428
5-[2,3-difluoro-4-[3-fluoro-4-[(E)-prop-1-enyl]phenyl]phenyl]-2-propyloxane
CID 126765482
1-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 77470250
2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535326
5-[(E)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethenyl]-2-pentyloxane
CID 67740503
2-[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane
CID 126765275
2-[2,3-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-5-propyloxane
CID 126764970

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-2-fluoro-4-[3-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]phenyl]oxirane?
The IUPAC name of 2-[3-(difluoromethyl)-2-fluoro-4-[3-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]phenyl]oxirane (CID 89009092) is 2-[3-(difluoromethyl)-2-fluoro-4-[3-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]phenyl]oxirane.
What is the SMILES notation for 2-[3-(difluoromethyl)-2-fluoro-4-[3-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]phenyl]oxirane?
The canonical SMILES for 2-[3-(difluoromethyl)-2-fluoro-4-[3-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]phenyl]oxirane is CCCC1CCC(/C=C/c2ccc(-c3ccc(C4CO4)c(F)c3C(F)F)cc2F)CC1.
What is the InChIKey of 2-[3-(difluoromethyl)-2-fluoro-4-[3-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]phenyl]oxirane?
The InChIKey is ADYVMKLYDTTWBL-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H28F4O/c1-2-3-16-4-6-17(7-5-16)8-9-18-10-11-19(14-22(18)27)20-12-13-21(23-15-31-23)25(28)24(20)26(29)30/h8-14,16-17,23,26H,2-7,15H2,1H3/b9-8+.
What are the key properties of 2-[3-(difluoromethyl)-2-fluoro-4-[3-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]phenyl]oxirane?
2-[3-(difluoromethyl)-2-fluoro-4-[3-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]phenyl]oxirane has a molecular weight of 432.50 g/mol, XLogP of 8.26, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-2-fluoro-4-[3-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]phenyl]oxirane is sourced from PubChem (CID 89009092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).