4-[2-[6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile

C29H23F4NO — CID 139872300

About 4-[2-[6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile

4-[2-[6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile (PubChem CID 139872300) has the molecular formula C29H23F4NO and a molecular weight of 477.50 g/mol. Its IUPAC name is 4-[2-[6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile
• PubChem CID: 139872300
• Molecular Formula: C29H23F4NO
• Molecular Weight: 477.50 g/mol
• Exact Mass: 477.17
• IUPAC Name: 4-[2-[6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile
• SMILES: CCOc1cc(F)c(CCc2ccc3c(F)c(CCc4ccc(C#N)c(F)c4)ccc3c2)c(F)c1
• InChI: InChI=1S/C29H23F4NO/c1-2-35-23-15-27(31)25(28(32)16-23)12-6-18-5-11-24-21(13-18)10-9-20(29(24)33)7-3-19-4-8-22(17-34)26(30)14-19/h4-5,8-11,13-16H,2-3,6-7,12H2,1H3
• InChIKey: VOLNCUHVPDFFIB-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 33.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.50
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile?

The IUPAC name of 4-[2-[6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile (CID 139872300) is 4-[2-[6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[2-[6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[2-[6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile is CCOc1cc(F)c(CCc2ccc3c(F)c(CCc4ccc(C#N)c(F)c4)ccc3c2)c(F)c1.

What is the InChIKey of 4-[2-[6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile?

The InChIKey is VOLNCUHVPDFFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4NO/c1-2-35-23-15-27(31)25(28(32)16-23)12-6-18-5-11-24-21(13-18)10-9-20(29(24)33)7-3-19-4-8-22(17-34)26(30)14-19/h4-5,8-11,13-16H,2-3,6-7,12H2,1H3.

What are the key properties of 4-[2-[6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile?

4-[2-[6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile has a molecular weight of 477.50 g/mol, XLogP of 7.24, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 139872300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).