3-fluoro-4-[[6-[2,3,6-trifluoro-4-[[6-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]benzonitrile

C29H24F4N2O2 — CID 175755412

About 3-fluoro-4-[[6-[2,3,6-trifluoro-4-[[6-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]benzonitrile

3-fluoro-4-[[6-[2,3,6-trifluoro-4-[[6-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]benzonitrile (PubChem CID 175755412) has the molecular formula C29H24F4N2O2 and a molecular weight of 508.52 g/mol. Its IUPAC name is 3-fluoro-4-[[6-[2,3,6-trifluoro-4-[[6-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-4-[[6-[2,3,6-trifluoro-4-[[6-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]benzonitrile
• PubChem CID: 175755412
• Molecular Formula: C29H24F4N2O2
• Molecular Weight: 508.52 g/mol
• Exact Mass: 508.18
• IUPAC Name: 3-fluoro-4-[[6-[2,3,6-trifluoro-4-[[6-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]benzonitrile
• SMILES: COCCC1C=CC=CC1Cc1cc(F)c(-c2cccc(OCc3ccc(C#N)cc3F)n2)c(F)c1F
• InChI: InChI=1S/C29H24F4N2O2/c1-36-12-11-19-5-2-3-6-20(19)14-22-15-24(31)27(29(33)28(22)32)25-7-4-8-26(35-25)37-17-21-10-9-18(16-34)13-23(21)30/h2-10,13,15,19-20H,11-12,14,17H2,1H3
• InChIKey: DKHVADANIBMGJN-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 55.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.52
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[6-[2,3,6-trifluoro-4-[[6-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]benzonitrile?

The IUPAC name of 3-fluoro-4-[[6-[2,3,6-trifluoro-4-[[6-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]benzonitrile (CID 175755412) is 3-fluoro-4-[[6-[2,3,6-trifluoro-4-[[6-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]benzonitrile.

What is the SMILES notation for 3-fluoro-4-[[6-[2,3,6-trifluoro-4-[[6-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]benzonitrile?

The canonical SMILES for 3-fluoro-4-[[6-[2,3,6-trifluoro-4-[[6-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]benzonitrile is COCCC1C=CC=CC1Cc1cc(F)c(-c2cccc(OCc3ccc(C#N)cc3F)n2)c(F)c1F.

What is the InChIKey of 3-fluoro-4-[[6-[2,3,6-trifluoro-4-[[6-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]benzonitrile?

The InChIKey is DKHVADANIBMGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N2O2/c1-36-12-11-19-5-2-3-6-20(19)14-22-15-24(31)27(29(33)28(22)32)25-7-4-8-26(35-25)37-17-21-10-9-18(16-34)13-23(21)30/h2-10,13,15,19-20H,11-12,14,17H2,1H3.

What are the key properties of 3-fluoro-4-[[6-[2,3,6-trifluoro-4-[[6-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]benzonitrile?

3-fluoro-4-[[6-[2,3,6-trifluoro-4-[[6-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]benzonitrile has a molecular weight of 508.52 g/mol, XLogP of 6.69, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[[6-[2,3,6-trifluoro-4-[[6-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]benzonitrile is sourced from PubChem (CID 175755412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).