3-[[2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-7-fluoro-4-oxochromen-3-yl]methyl]benzonitrile

C31H26FN3O4 — CID 22345323

About 3-[[2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-7-fluoro-4-oxochromen-3-yl]methyl]benzonitrile

3-[[2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-7-fluoro-4-oxochromen-3-yl]methyl]benzonitrile (PubChem CID 22345323) has the molecular formula C31H26FN3O4 and a molecular weight of 523.56 g/mol. Its IUPAC name is 3-[[2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-7-fluoro-4-oxochromen-3-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-7-fluoro-4-oxochromen-3-yl]methyl]benzonitrile
• PubChem CID: 22345323
• Molecular Formula: C31H26FN3O4
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.19
• IUPAC Name: 3-[[2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-7-fluoro-4-oxochromen-3-yl]methyl]benzonitrile
• SMILES: CC(C)C(c1oc2cc(F)ccc2c(=O)c1Cc1cccc(C#N)c1)N1CCN=C1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H26FN3O4/c1-18(2)28(35-11-10-34-31(35)21-6-9-25-27(14-21)38-17-37-25)30-24(13-19-4-3-5-20(12-19)16-33)29(36)23-8-7-22(32)15-26(23)39-30/h3-9,12,14-15,18,28H,10-11,13,17H2,1-2H3
• InChIKey: HKNVQUDOQSHKGA-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 88.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-7-fluoro-4-oxochromen-3-yl]methyl]benzonitrile?

The IUPAC name of 3-[[2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-7-fluoro-4-oxochromen-3-yl]methyl]benzonitrile (CID 22345323) is 3-[[2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-7-fluoro-4-oxochromen-3-yl]methyl]benzonitrile.

What is the SMILES notation for 3-[[2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-7-fluoro-4-oxochromen-3-yl]methyl]benzonitrile?

The canonical SMILES for 3-[[2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-7-fluoro-4-oxochromen-3-yl]methyl]benzonitrile is CC(C)C(c1oc2cc(F)ccc2c(=O)c1Cc1cccc(C#N)c1)N1CCN=C1c1ccc2c(c1)OCO2.

What is the InChIKey of 3-[[2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-7-fluoro-4-oxochromen-3-yl]methyl]benzonitrile?

The InChIKey is HKNVQUDOQSHKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN3O4/c1-18(2)28(35-11-10-34-31(35)21-6-9-25-27(14-21)38-17-37-25)30-24(13-19-4-3-5-20(12-19)16-33)29(36)23-8-7-22(32)15-26(23)39-30/h3-9,12,14-15,18,28H,10-11,13,17H2,1-2H3.

What are the key properties of 3-[[2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-7-fluoro-4-oxochromen-3-yl]methyl]benzonitrile?

3-[[2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-7-fluoro-4-oxochromen-3-yl]methyl]benzonitrile has a molecular weight of 523.56 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-7-fluoro-4-oxochromen-3-yl]methyl]benzonitrile is sourced from PubChem (CID 22345323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).