2-[2,3-difluoro-4-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]cyclohexyl]phenyl]oxirane

C23H21F3O2 — CID 88997603

IUPAC2-[2,3-difluoro-4-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]cyclohexyl]phenyl]oxirane
SMILESCOc1ccc(C#CC2CCC(c3ccc(C4CO4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C23H21F3O2/c1-27-17-9-8-16(20(24)12-17)7-4-14-2-5-15(6-3-14)18-10-11-19(21-13-28-21)23(26)22(18)25/h8-12,14-15,21H,2-3,5-6,13H2,1H3
InChIKeyAGBGTDZQYIJZGQ-UHFFFAOYSA-N
MW386.41 g/mol
LogP5.51
Rot. Bonds3

About 2-[2,3-difluoro-4-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]cyclohexyl]phenyl]oxirane

2-[2,3-difluoro-4-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]cyclohexyl]phenyl]oxirane (PubChem CID 88997603) has the molecular formula C23H21F3O2 and a molecular weight of 386.41 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]cyclohexyl]phenyl]oxirane.

Molecular Properties

Compound Name2-[2,3-difluoro-4-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]cyclohexyl]phenyl]oxirane
PubChem CID88997603
Molecular FormulaC23H21F3O2
Molecular Weight386.41 g/mol
Exact Mass386.15
IUPAC Name2-[2,3-difluoro-4-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]cyclohexyl]phenyl]oxirane
SMILESCOc1ccc(C#CC2CCC(c3ccc(C4CO4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C23H21F3O2/c1-27-17-9-8-16(20(24)12-17)7-4-14-2-5-15(6-3-14)18-10-11-19(21-13-28-21)23(26)22(18)25/h8-12,14-15,21H,2-3,5-6,13H2,1H3
InChIKeyAGBGTDZQYIJZGQ-UHFFFAOYSA-N
XLogP5.51
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.41
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-but-3-enoxy-2,3-difluoro-4-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]cyclohexyl]benzene
CID 58140572
(2S)-2-(2-chloro-4-methoxyphenyl)oxirane
CID 95436380
2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]cyclohexyl]-4-pentoxybenzene
CID 58140566
1-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene
CID 70961295
2-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-5-ethenyloxane
CID 126765069
1-[2-[4-[4-(ethoxymethyl)-2-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene
CID 58140691
5-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-2-ethoxyoxane
CID 126765141
4-[2-[4-[4-(ethoxymethyl)-2-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluorophenol
CID 70820076
1-[4-[4-[4-[[2,3-difluoro-4-(oxiran-2-yl)phenyl]methoxy]-2-fluorophenyl]cyclohexyl]-2,3-difluorophenyl]ethanol
CID 88967669
5-(2-fluoro-4-methoxyphenyl)-2-propyloxane
CID 144733899
5-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-2-pentyloxane
CID 126765182
2-[4-[[4-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]oxirane
CID 88964208

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]cyclohexyl]phenyl]oxirane?
The IUPAC name of 2-[2,3-difluoro-4-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]cyclohexyl]phenyl]oxirane (CID 88997603) is 2-[2,3-difluoro-4-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]cyclohexyl]phenyl]oxirane.
What is the SMILES notation for 2-[2,3-difluoro-4-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]cyclohexyl]phenyl]oxirane?
The canonical SMILES for 2-[2,3-difluoro-4-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]cyclohexyl]phenyl]oxirane is COc1ccc(C#CC2CCC(c3ccc(C4CO4)c(F)c3F)CC2)c(F)c1.
What is the InChIKey of 2-[2,3-difluoro-4-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]cyclohexyl]phenyl]oxirane?
The InChIKey is AGBGTDZQYIJZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O2/c1-27-17-9-8-16(20(24)12-17)7-4-14-2-5-15(6-3-14)18-10-11-19(21-13-28-21)23(26)22(18)25/h8-12,14-15,21H,2-3,5-6,13H2,1H3.
What are the key properties of 2-[2,3-difluoro-4-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]cyclohexyl]phenyl]oxirane?
2-[2,3-difluoro-4-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]cyclohexyl]phenyl]oxirane has a molecular weight of 386.41 g/mol, XLogP of 5.51, 3 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-[2-(2-fluoro-4-methoxyphenyl)ethynyl]cyclohexyl]phenyl]oxirane is sourced from PubChem (CID 88997603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).