2,6-difluoro-4-[2-[1-fluoro-6-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile

C30H32F3NO2 — CID 139871664

About 2,6-difluoro-4-[2-[1-fluoro-6-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile

2,6-difluoro-4-[2-[1-fluoro-6-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile (PubChem CID 139871664) has the molecular formula C30H32F3NO2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 2,6-difluoro-4-[2-[1-fluoro-6-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 2,6-difluoro-4-[2-[1-fluoro-6-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
• PubChem CID: 139871664
• Molecular Formula: C30H32F3NO2
• Molecular Weight: 495.59 g/mol
• Exact Mass: 495.24
• IUPAC Name: 2,6-difluoro-4-[2-[1-fluoro-6-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
• SMILES: CCCCCC1COC(CCc2ccc3c(F)c(CCc4cc(F)c(C#N)c(F)c4)ccc3c2)OC1
• InChI: InChI=1S/C30H32F3NO2/c1-2-3-4-5-22-18-35-29(36-19-22)13-8-20-7-12-25-24(14-20)11-10-23(30(25)33)9-6-21-15-27(31)26(17-34)28(32)16-21/h7,10-12,14-16,22,29H,2-6,8-9,13,18-19H2,1H3
• InChIKey: JLTFGYCTBFDNBB-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 42.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.59
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[2-[1-fluoro-6-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile?

The IUPAC name of 2,6-difluoro-4-[2-[1-fluoro-6-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile (CID 139871664) is 2,6-difluoro-4-[2-[1-fluoro-6-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile.

What is the SMILES notation for 2,6-difluoro-4-[2-[1-fluoro-6-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile?

The canonical SMILES for 2,6-difluoro-4-[2-[1-fluoro-6-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile is CCCCCC1COC(CCc2ccc3c(F)c(CCc4cc(F)c(C#N)c(F)c4)ccc3c2)OC1.

What is the InChIKey of 2,6-difluoro-4-[2-[1-fluoro-6-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile?

The InChIKey is JLTFGYCTBFDNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3NO2/c1-2-3-4-5-22-18-35-29(36-19-22)13-8-20-7-12-25-24(14-20)11-10-23(30(25)33)9-6-21-15-27(31)26(17-34)28(32)16-21/h7,10-12,14-16,22,29H,2-6,8-9,13,18-19H2,1H3.

What are the key properties of 2,6-difluoro-4-[2-[1-fluoro-6-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile?

2,6-difluoro-4-[2-[1-fluoro-6-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile has a molecular weight of 495.59 g/mol, XLogP of 7.42, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-4-[2-[1-fluoro-6-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile is sourced from PubChem (CID 139871664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).