5-[(3,5-difluorophenyl)methyl]-2-fluoro-4-[4-[(4-methoxyphenyl)methoxy]phenyl]benzonitrile

C28H20F3NO2 — CID 121427962

IUPAC5-[(3,5-difluorophenyl)methyl]-2-fluoro-4-[4-[(4-methoxyphenyl)methoxy]phenyl]benzonitrile
SMILESCOc1ccc(COc2ccc(-c3cc(F)c(C#N)cc3Cc3cc(F)cc(F)c3)cc2)cc1
InChIInChI=1S/C28H20F3NO2/c1-33-25-6-2-18(3-7-25)17-34-26-8-4-20(5-9-26)27-15-28(31)22(16-32)13-21(27)10-19-11-23(29)14-24(30)12-19/h2-9,11-15H,10,17H2,1H3
InChIKeyVEURRCBXHWSLCL-UHFFFAOYSA-N
MW459.47 g/mol
LogP6.82
Rot. Bonds7

About 5-[(3,5-difluorophenyl)methyl]-2-fluoro-4-[4-[(4-methoxyphenyl)methoxy]phenyl]benzonitrile

5-[(3,5-difluorophenyl)methyl]-2-fluoro-4-[4-[(4-methoxyphenyl)methoxy]phenyl]benzonitrile (PubChem CID 121427962) has the molecular formula C28H20F3NO2 and a molecular weight of 459.47 g/mol. Its IUPAC name is 5-[(3,5-difluorophenyl)methyl]-2-fluoro-4-[4-[(4-methoxyphenyl)methoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name5-[(3,5-difluorophenyl)methyl]-2-fluoro-4-[4-[(4-methoxyphenyl)methoxy]phenyl]benzonitrile
PubChem CID121427962
Molecular FormulaC28H20F3NO2
Molecular Weight459.47 g/mol
Exact Mass459.14
IUPAC Name5-[(3,5-difluorophenyl)methyl]-2-fluoro-4-[4-[(4-methoxyphenyl)methoxy]phenyl]benzonitrile
SMILESCOc1ccc(COc2ccc(-c3cc(F)c(C#N)cc3Cc3cc(F)cc(F)c3)cc2)cc1
InChIInChI=1S/C28H20F3NO2/c1-33-25-6-2-18(3-7-25)17-34-26-8-4-20(5-9-26)27-15-28(31)22(16-32)13-21(27)10-19-11-23(29)14-24(30)12-19/h2-9,11-15H,10,17H2,1H3
InChIKeyVEURRCBXHWSLCL-UHFFFAOYSA-N
XLogP6.82
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.47
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-difluorophenyl)methyl]-2-fluoro-4-[4-[(4-methoxyphenyl)methoxy]phenyl]benzonitrile?
The IUPAC name of 5-[(3,5-difluorophenyl)methyl]-2-fluoro-4-[4-[(4-methoxyphenyl)methoxy]phenyl]benzonitrile (CID 121427962) is 5-[(3,5-difluorophenyl)methyl]-2-fluoro-4-[4-[(4-methoxyphenyl)methoxy]phenyl]benzonitrile.
What is the SMILES notation for 5-[(3,5-difluorophenyl)methyl]-2-fluoro-4-[4-[(4-methoxyphenyl)methoxy]phenyl]benzonitrile?
The canonical SMILES for 5-[(3,5-difluorophenyl)methyl]-2-fluoro-4-[4-[(4-methoxyphenyl)methoxy]phenyl]benzonitrile is COc1ccc(COc2ccc(-c3cc(F)c(C#N)cc3Cc3cc(F)cc(F)c3)cc2)cc1.
What is the InChIKey of 5-[(3,5-difluorophenyl)methyl]-2-fluoro-4-[4-[(4-methoxyphenyl)methoxy]phenyl]benzonitrile?
The InChIKey is VEURRCBXHWSLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3NO2/c1-33-25-6-2-18(3-7-25)17-34-26-8-4-20(5-9-26)27-15-28(31)22(16-32)13-21(27)10-19-11-23(29)14-24(30)12-19/h2-9,11-15H,10,17H2,1H3.
What are the key properties of 5-[(3,5-difluorophenyl)methyl]-2-fluoro-4-[4-[(4-methoxyphenyl)methoxy]phenyl]benzonitrile?
5-[(3,5-difluorophenyl)methyl]-2-fluoro-4-[4-[(4-methoxyphenyl)methoxy]phenyl]benzonitrile has a molecular weight of 459.47 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-difluorophenyl)methyl]-2-fluoro-4-[4-[(4-methoxyphenyl)methoxy]phenyl]benzonitrile is sourced from PubChem (CID 121427962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).