2,6-difluoro-4-[2-[1-fluoro-6-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile

C30H25F4NO — CID 139873668

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

2,6-difluoro-4-[2-[1-fluoro-6-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile (PubChem CID 139873668) has the molecular formula C30H25F4NO and a molecular weight of 491.53 g/mol. Its IUPAC name is 2,6-difluoro-4-[2-[1-fluoro-6-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 2,6-difluoro-4-[2-[1-fluoro-6-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile
• PubChem CID: 139873668
• Molecular Formula: C30H25F4NO
• Molecular Weight: 491.53 g/mol
• Exact Mass: 491.19
• IUPAC Name: 2,6-difluoro-4-[2-[1-fluoro-6-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile
• SMILES: COCCc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(C#N)c(F)c4)ccc3c2)c(F)c1
• InChI: InChI=1S/C30H25F4NO/c1-36-13-12-20-3-7-22(27(31)15-20)6-2-19-5-11-25-24(14-19)10-9-23(30(25)34)8-4-21-16-28(32)26(18-35)29(33)17-21/h3,5,7,9-11,14-17H,2,4,6,8,12-13H2,1H3
• InChIKey: PJVYPEHLYATGMB-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 33.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.53
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 2,6-difluoro-4-[2-[1-fluoro-6-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile (CID 139873668) is 2,6-difluoro-4-[2-[1-fluoro-6-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile.

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

The canonical SMILES for 2,6-difluoro-4-[2-[1-fluoro-6-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile is COCCc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(C#N)c(F)c4)ccc3c2)c(F)c1.

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

The InChIKey is PJVYPEHLYATGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4NO/c1-36-13-12-20-3-7-22(27(31)15-20)6-2-19-5-11-25-24(14-19)10-9-23(30(25)34)8-4-21-16-28(32)26(18-35)29(33)17-21/h3,5,7,9-11,14-17H,2,4,6,8,12-13H2,1H3.

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

2,6-difluoro-4-[2-[1-fluoro-6-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile has a molecular weight of 491.53 g/mol, XLogP of 7.03, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-4-[2-[1-fluoro-6-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile is sourced from PubChem (CID 139873668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).