4-[[6-[(5-bromoisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzonitrile

C₂₂H₁₅BrN₂O₃ — CID 135152130

About 4-[[6-[(5-bromoisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzonitrile

4-[[6-[(5-bromoisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzonitrile (PubChem CID 135152130) has the molecular formula C₂₂H₁₅BrN₂O₃ and a molecular weight of 435.28 g/mol. Its IUPAC name is 4-[[6-[(5-bromoisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[6-[(5-bromoisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzonitrile
• PubChem CID: 135152130
• Molecular Formula: C₂₂H₁₅BrN₂O₃
• Molecular Weight: 435.28 g/mol
• Exact Mass: 434.03
• IUPAC Name: 4-[[6-[(5-bromoisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzonitrile
• SMILES: N#Cc1ccc(COc2coc(Cn3cc4ccc(Br)cc4c3)cc2=O)cc1
• InChI: InChI=1S/C22H15BrN2O3/c23-19-6-5-17-10-25(11-18(17)7-19)12-20-8-21(26)22(14-27-20)28-13-16-3-1-15(9-24)2-4-16/h1-8,10-11,14H,12-13H2
• InChIKey: ZXKRZCSOKNLOPS-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 68.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.28
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(5-bromoisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzonitrile?

The IUPAC name of 4-[[6-[(5-bromoisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzonitrile (CID 135152130) is 4-[[6-[(5-bromoisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzonitrile.

What is the SMILES notation for 4-[[6-[(5-bromoisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzonitrile?

The canonical SMILES for 4-[[6-[(5-bromoisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzonitrile is N#Cc1ccc(COc2coc(Cn3cc4ccc(Br)cc4c3)cc2=O)cc1.

What is the InChIKey of 4-[[6-[(5-bromoisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzonitrile?

The InChIKey is ZXKRZCSOKNLOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN2O3/c23-19-6-5-17-10-25(11-18(17)7-19)12-20-8-21(26)22(14-27-20)28-13-16-3-1-15(9-24)2-4-16/h1-8,10-11,14H,12-13H2.

What are the key properties of 4-[[6-[(5-bromoisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzonitrile?

4-[[6-[(5-bromoisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzonitrile has a molecular weight of 435.28 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[(5-bromoisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 135152130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135152130 — identifiers, structure, computed properties (public domain)

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