4-[2-[1-fluoro-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile

C30H34FNO — CID 139875006

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

4-[2-[1-fluoro-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile (PubChem CID 139875006) has the molecular formula C30H34FNO and a molecular weight of 443.61 g/mol. Its IUPAC name is 4-[2-[1-fluoro-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[1-fluoro-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile
• PubChem CID: 139875006
• Molecular Formula: C30H34FNO
• Molecular Weight: 443.61 g/mol
• Exact Mass: 443.26
• IUPAC Name: 4-[2-[1-fluoro-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile
• SMILES: COCCC1CCC(CCc2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)CC1
• InChI: InChI=1S/C30H34FNO/c1-33-19-18-24-4-2-22(3-5-24)6-9-25-13-17-29-28(20-25)16-15-27(30(29)31)14-12-23-7-10-26(21-32)11-8-23/h7-8,10-11,13,15-17,20,22,24H,2-6,9,12,14,18-19H2,1H3
• InChIKey: PEUNNLNFOYQCHP-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 33.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.61
LogP ≤ 5	7.41
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-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile?

The IUPAC name of 4-[2-[1-fluoro-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile (CID 139875006) is 4-[2-[1-fluoro-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile.

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

The canonical SMILES for 4-[2-[1-fluoro-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile is COCCC1CCC(CCc2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)CC1.

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

The InChIKey is PEUNNLNFOYQCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FNO/c1-33-19-18-24-4-2-22(3-5-24)6-9-25-13-17-29-28(20-25)16-15-27(30(29)31)14-12-23-7-10-26(21-32)11-8-23/h7-8,10-11,13,15-17,20,22,24H,2-6,9,12,14,18-19H2,1H3.

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

4-[2-[1-fluoro-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile has a molecular weight of 443.61 g/mol, XLogP of 7.41, 9 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-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile is sourced from PubChem (CID 139875006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).