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

C32H38FNO3 — CID 139874238

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

4-[2-[1-fluoro-6-[2-(5-heptoxy-1,3-dioxan-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile (PubChem CID 139874238) has the molecular formula C32H38FNO3 and a molecular weight of 503.66 g/mol. Its IUPAC name is 4-[2-[1-fluoro-6-[2-(5-heptoxy-1,3-dioxan-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[1-fluoro-6-[2-(5-heptoxy-1,3-dioxan-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
• PubChem CID: 139874238
• Molecular Formula: C32H38FNO3
• Molecular Weight: 503.66 g/mol
• Exact Mass: 503.28
• IUPAC Name: 4-[2-[1-fluoro-6-[2-(5-heptoxy-1,3-dioxan-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
• SMILES: CCCCCCCOC1COC(CCc2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)OC1
• InChI: InChI=1S/C32H38FNO3/c1-2-3-4-5-6-19-35-29-22-36-31(37-23-29)18-13-25-12-17-30-28(20-25)16-15-27(32(30)33)14-11-24-7-9-26(21-34)10-8-24/h7-10,12,15-17,20,29,31H,2-6,11,13-14,18-19,22-23H2,1H3
• InChIKey: LVUCZWGDWGALIO-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 51.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.66
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2-[1-fluoro-6-[2-(5-heptoxy-1,3-dioxan-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile (CID 139874238) is 4-[2-[1-fluoro-6-[2-(5-heptoxy-1,3-dioxan-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile.

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

The canonical SMILES for 4-[2-[1-fluoro-6-[2-(5-heptoxy-1,3-dioxan-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile is CCCCCCCOC1COC(CCc2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)OC1.

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

The InChIKey is LVUCZWGDWGALIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FNO3/c1-2-3-4-5-6-19-35-29-22-36-31(37-23-29)18-13-25-12-17-30-28(20-25)16-15-27(32(30)33)14-11-24-7-9-26(21-34)10-8-24/h7-10,12,15-17,20,29,31H,2-6,11,13-14,18-19,22-23H2,1H3.

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

4-[2-[1-fluoro-6-[2-(5-heptoxy-1,3-dioxan-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile has a molecular weight of 503.66 g/mol, XLogP of 7.30, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-fluoro-6-[2-(5-heptoxy-1,3-dioxan-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile is sourced from PubChem (CID 139874238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).