4-[2-[1-fluoro-6-[2-[5-(3-methoxypropyl)-2-pyridinyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile

C30H29FN2O — CID 139870733

About 4-[2-[1-fluoro-6-[2-[5-(3-methoxypropyl)-2-pyridinyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile

4-[2-[1-fluoro-6-[2-[5-(3-methoxypropyl)-2-pyridinyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile (PubChem CID 139870733) has the molecular formula C30H29FN2O and a molecular weight of 452.57 g/mol. Its IUPAC name is 4-[2-[1-fluoro-6-[2-[5-(3-methoxypropyl)-2-pyridinyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[1-fluoro-6-[2-[5-(3-methoxypropyl)-2-pyridinyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile
• PubChem CID: 139870733
• Molecular Formula: C30H29FN2O
• Molecular Weight: 452.57 g/mol
• Exact Mass: 452.23
• IUPAC Name: 4-[2-[1-fluoro-6-[2-[5-(3-methoxypropyl)-2-pyridinyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile
• SMILES: COCCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)nc1
• InChI: InChI=1S/C30H29FN2O/c1-34-18-2-3-25-10-16-28(33-21-25)15-9-23-11-17-29-27(19-23)14-13-26(30(29)31)12-8-22-4-6-24(20-32)7-5-22/h4-7,10-11,13-14,16-17,19,21H,2-3,8-9,12,15,18H2,1H3
• InChIKey: PVMZHMJVXTYLJM-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 45.91 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.57
LogP ≤ 5	6.39
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 4-[2-[1-fluoro-6-[2-[5-(3-methoxypropyl)-2-pyridinyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile?

The IUPAC name of 4-[2-[1-fluoro-6-[2-[5-(3-methoxypropyl)-2-pyridinyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile (CID 139870733) is 4-[2-[1-fluoro-6-[2-[5-(3-methoxypropyl)-2-pyridinyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile.

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

The canonical SMILES for 4-[2-[1-fluoro-6-[2-[5-(3-methoxypropyl)-2-pyridinyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile is COCCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)nc1.

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

The InChIKey is PVMZHMJVXTYLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O/c1-34-18-2-3-25-10-16-28(33-21-25)15-9-23-11-17-29-27(19-23)14-13-26(30(29)31)12-8-22-4-6-24(20-32)7-5-22/h4-7,10-11,13-14,16-17,19,21H,2-3,8-9,12,15,18H2,1H3.

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

4-[2-[1-fluoro-6-[2-[5-(3-methoxypropyl)-2-pyridinyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile has a molecular weight of 452.57 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-fluoro-6-[2-[5-(3-methoxypropyl)-2-pyridinyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile is sourced from PubChem (CID 139870733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).