2-[1-[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-4H-imidazol-3-yl]-2-methylpropyl]-3-benzyl-4-oxochromene-7-carbonitrile

C33H31N3O4 — CID 22345328

About 2-[1-[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-4H-imidazol-3-yl]-2-methylpropyl]-3-benzyl-4-oxochromene-7-carbonitrile

2-[1-[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-4H-imidazol-3-yl]-2-methylpropyl]-3-benzyl-4-oxochromene-7-carbonitrile (PubChem CID 22345328) has the molecular formula C33H31N3O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is 2-[1-[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-4H-imidazol-3-yl]-2-methylpropyl]-3-benzyl-4-oxochromene-7-carbonitrile.

Molecular Properties

• Compound Name: 2-[1-[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-4H-imidazol-3-yl]-2-methylpropyl]-3-benzyl-4-oxochromene-7-carbonitrile
• PubChem CID: 22345328
• Molecular Formula: C33H31N3O4
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.23
• IUPAC Name: 2-[1-[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-4H-imidazol-3-yl]-2-methylpropyl]-3-benzyl-4-oxochromene-7-carbonitrile
• SMILES: CC(C)C(c1oc2cc(C#N)ccc2c(=O)c1Cc1ccccc1)N1CC(C)(C)N=C1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H31N3O4/c1-20(2)29(36-18-33(3,4)35-32(36)23-11-13-26-28(16-23)39-19-38-26)31-25(14-21-8-6-5-7-9-21)30(37)24-12-10-22(17-34)15-27(24)40-31/h5-13,15-16,20,29H,14,18-19H2,1-4H3
• InChIKey: JEXFVYUBUUSXQA-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 88.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-4H-imidazol-3-yl]-2-methylpropyl]-3-benzyl-4-oxochromene-7-carbonitrile?

The IUPAC name of 2-[1-[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-4H-imidazol-3-yl]-2-methylpropyl]-3-benzyl-4-oxochromene-7-carbonitrile (CID 22345328) is 2-[1-[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-4H-imidazol-3-yl]-2-methylpropyl]-3-benzyl-4-oxochromene-7-carbonitrile.

What is the SMILES notation for 2-[1-[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-4H-imidazol-3-yl]-2-methylpropyl]-3-benzyl-4-oxochromene-7-carbonitrile?

The canonical SMILES for 2-[1-[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-4H-imidazol-3-yl]-2-methylpropyl]-3-benzyl-4-oxochromene-7-carbonitrile is CC(C)C(c1oc2cc(C#N)ccc2c(=O)c1Cc1ccccc1)N1CC(C)(C)N=C1c1ccc2c(c1)OCO2.

What is the InChIKey of 2-[1-[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-4H-imidazol-3-yl]-2-methylpropyl]-3-benzyl-4-oxochromene-7-carbonitrile?

The InChIKey is JEXFVYUBUUSXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O4/c1-20(2)29(36-18-33(3,4)35-32(36)23-11-13-26-28(16-23)39-19-38-26)31-25(14-21-8-6-5-7-9-21)30(37)24-12-10-22(17-34)15-27(24)40-31/h5-13,15-16,20,29H,14,18-19H2,1-4H3.

What are the key properties of 2-[1-[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-4H-imidazol-3-yl]-2-methylpropyl]-3-benzyl-4-oxochromene-7-carbonitrile?

2-[1-[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-4H-imidazol-3-yl]-2-methylpropyl]-3-benzyl-4-oxochromene-7-carbonitrile has a molecular weight of 533.63 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-4H-imidazol-3-yl]-2-methylpropyl]-3-benzyl-4-oxochromene-7-carbonitrile is sourced from PubChem (CID 22345328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).