7-[[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenoxy]methyl]-4-(furan-3-yl)quinoline-2-carbonitrile

C25H15F7N2O3 — CID 19427019

About 7-[[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenoxy]methyl]-4-(furan-3-yl)quinoline-2-carbonitrile

7-[[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenoxy]methyl]-4-(furan-3-yl)quinoline-2-carbonitrile (PubChem CID 19427019) has the molecular formula C25H15F7N2O3 and a molecular weight of 524.39 g/mol. Its IUPAC name is 7-[[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenoxy]methyl]-4-(furan-3-yl)quinoline-2-carbonitrile.

Molecular Properties

• Compound Name: 7-[[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenoxy]methyl]-4-(furan-3-yl)quinoline-2-carbonitrile
• PubChem CID: 19427019
• Molecular Formula: C25H15F7N2O3
• Molecular Weight: 524.39 g/mol
• Exact Mass: 524.10
• IUPAC Name: 7-[[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenoxy]methyl]-4-(furan-3-yl)quinoline-2-carbonitrile
• SMILES: COC(c1cc(F)cc(OCc2ccc3c(-c4ccoc4)cc(C#N)nc3c2)c1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C25H15F7N2O3/c1-35-23(24(27,28)29,25(30,31)32)16-7-17(26)9-19(8-16)37-12-14-2-3-20-21(15-4-5-36-13-15)10-18(11-33)34-22(20)6-14/h2-10,13H,12H2,1H3
• InChIKey: XARLISIGTHQXOZ-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 68.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.39
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenoxy]methyl]-4-(furan-3-yl)quinoline-2-carbonitrile?

The IUPAC name of 7-[[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenoxy]methyl]-4-(furan-3-yl)quinoline-2-carbonitrile (CID 19427019) is 7-[[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenoxy]methyl]-4-(furan-3-yl)quinoline-2-carbonitrile.

What is the SMILES notation for 7-[[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenoxy]methyl]-4-(furan-3-yl)quinoline-2-carbonitrile?

The canonical SMILES for 7-[[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenoxy]methyl]-4-(furan-3-yl)quinoline-2-carbonitrile is COC(c1cc(F)cc(OCc2ccc3c(-c4ccoc4)cc(C#N)nc3c2)c1)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 7-[[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenoxy]methyl]-4-(furan-3-yl)quinoline-2-carbonitrile?

The InChIKey is XARLISIGTHQXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F7N2O3/c1-35-23(24(27,28)29,25(30,31)32)16-7-17(26)9-19(8-16)37-12-14-2-3-20-21(15-4-5-36-13-15)10-18(11-33)34-22(20)6-14/h2-10,13H,12H2,1H3.

What are the key properties of 7-[[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenoxy]methyl]-4-(furan-3-yl)quinoline-2-carbonitrile?

7-[[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenoxy]methyl]-4-(furan-3-yl)quinoline-2-carbonitrile has a molecular weight of 524.39 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenoxy]methyl]-4-(furan-3-yl)quinoline-2-carbonitrile is sourced from PubChem (CID 19427019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).