4-[2-[1-fluoro-6-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile

C29H25F2NO — CID 139872701

About 4-[2-[1-fluoro-6-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile

4-[2-[1-fluoro-6-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile (PubChem CID 139872701) has the molecular formula C29H25F2NO and a molecular weight of 441.52 g/mol. Its IUPAC name is 4-[2-[1-fluoro-6-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[1-fluoro-6-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile
• PubChem CID: 139872701
• Molecular Formula: C29H25F2NO
• Molecular Weight: 441.52 g/mol
• Exact Mass: 441.19
• IUPAC Name: 4-[2-[1-fluoro-6-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile
• SMILES: COCc1ccc(CCc2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)c(F)c1
• InChI: InChI=1S/C29H25F2NO/c1-33-19-23-8-11-24(28(30)17-23)10-7-21-9-15-27-26(16-21)14-13-25(29(27)31)12-6-20-2-4-22(18-32)5-3-20/h2-5,8-9,11,13-17H,6-7,10,12,19H2,1H3
• InChIKey: PIPGHGULPHLUGW-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 33.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.52
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-fluoro-6-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile?

The IUPAC name of 4-[2-[1-fluoro-6-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile (CID 139872701) is 4-[2-[1-fluoro-6-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile.

What is the SMILES notation for 4-[2-[1-fluoro-6-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile?

The canonical SMILES for 4-[2-[1-fluoro-6-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile is COCc1ccc(CCc2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)c(F)c1.

What is the InChIKey of 4-[2-[1-fluoro-6-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile?

The InChIKey is PIPGHGULPHLUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2NO/c1-33-19-23-8-11-24(28(30)17-23)10-7-21-9-15-27-26(16-21)14-13-25(29(27)31)12-6-20-2-4-22(18-32)5-3-20/h2-5,8-9,11,13-17H,6-7,10,12,19H2,1H3.

What are the key properties of 4-[2-[1-fluoro-6-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile?

4-[2-[1-fluoro-6-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile has a molecular weight of 441.52 g/mol, XLogP of 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-fluoro-6-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile is sourced from PubChem (CID 139872701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).