3-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-3-fluorophenyl]ethyl]oxane

C27H25F3O2 — CID 88571676

IUPAC3-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-3-fluorophenyl]ethyl]oxane
SMILESFc1cc(CCC2CCCOC2)ccc1-c1ccc(-c2ccc(C3CO3)c(F)c2F)cc1
InChIInChI=1S/C27H25F3O2/c28-24-14-17(3-4-18-2-1-13-31-15-18)5-10-21(24)19-6-8-20(9-7-19)22-11-12-23(25-16-32-25)27(30)26(22)29/h5-12,14,18,25H,1-4,13,15-16H2
InChIKeyZOKJBORGLSOVAO-UHFFFAOYSA-N
MW438.49 g/mol
LogP6.87
Rot. Bonds6

About 3-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-3-fluorophenyl]ethyl]oxane

3-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-3-fluorophenyl]ethyl]oxane (PubChem CID 88571676) has the molecular formula C27H25F3O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 3-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-3-fluorophenyl]ethyl]oxane.

Molecular Properties

Compound Name3-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-3-fluorophenyl]ethyl]oxane
PubChem CID88571676
Molecular FormulaC27H25F3O2
Molecular Weight438.49 g/mol
Exact Mass438.18
IUPAC Name3-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-3-fluorophenyl]ethyl]oxane
SMILESFc1cc(CCC2CCCOC2)ccc1-c1ccc(-c2ccc(C3CO3)c(F)c2F)cc1
InChIInChI=1S/C27H25F3O2/c28-24-14-17(3-4-18-2-1-13-31-15-18)5-10-21(24)19-6-8-20(9-7-19)22-11-12-23(25-16-32-25)27(30)26(22)29/h5-12,14,18,25H,1-4,13,15-16H2
InChIKeyZOKJBORGLSOVAO-UHFFFAOYSA-N
XLogP6.87
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 56.87
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-(4-ethyl-3-fluorophenyl)ethyl]phenyl]-2,3-difluorophenyl]oxirane
CID 89140003
2-[2,3-difluoro-4-[4-[(2-fluoro-4-propylphenyl)methoxy]phenyl]phenyl]oxirane
CID 88977870
2-[2,3-difluoro-4-(4-fluorophenyl)phenyl]-5-propyloxane
CID 118593500
5-but-3-enyl-2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorophenyl]oxane
CID 58535609
2-[4-[4-[2-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88963675
2-[4-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88571641
2-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535595
2-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-5-ethenyloxane
CID 126765062
3-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67734353
[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]boronic acid
CID 89045870
3-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]oxane
CID 67733394
1-(4-chlorophenyl)-2-fluoro-4-[2-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54325474

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-3-fluorophenyl]ethyl]oxane?
The IUPAC name of 3-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-3-fluorophenyl]ethyl]oxane (CID 88571676) is 3-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-3-fluorophenyl]ethyl]oxane.
What is the SMILES notation for 3-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-3-fluorophenyl]ethyl]oxane?
The canonical SMILES for 3-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-3-fluorophenyl]ethyl]oxane is Fc1cc(CCC2CCCOC2)ccc1-c1ccc(-c2ccc(C3CO3)c(F)c2F)cc1.
What is the InChIKey of 3-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-3-fluorophenyl]ethyl]oxane?
The InChIKey is ZOKJBORGLSOVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3O2/c28-24-14-17(3-4-18-2-1-13-31-15-18)5-10-21(24)19-6-8-20(9-7-19)22-11-12-23(25-16-32-25)27(30)26(22)29/h5-12,14,18,25H,1-4,13,15-16H2.
What are the key properties of 3-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-3-fluorophenyl]ethyl]oxane?
3-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-3-fluorophenyl]ethyl]oxane has a molecular weight of 438.49 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-3-fluorophenyl]ethyl]oxane is sourced from PubChem (CID 88571676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).