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

C31H27N3O4 — CID 22345260

IUPAC3-[[2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-4-oxochromen-3-yl]methyl]benzonitrile
SMILESCC(C)C(c1oc2ccccc2c(=O)c1Cc1cccc(C#N)c1)N1CCN=C1c1ccc2c(c1)OCO2
InChIInChI=1S/C31H27N3O4/c1-19(2)28(34-13-12-33-31(34)22-10-11-26-27(16-22)37-18-36-26)30-24(15-20-6-5-7-21(14-20)17-32)29(35)23-8-3-4-9-25(23)38-30/h3-11,14,16,19,28H,12-13,15,18H2,1-2H3
InChIKeyAJNPOHINWJUHBN-UHFFFAOYSA-N
MW505.57 g/mol
LogP5.44
Rot. Bonds6

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

3-[[2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-4-oxochromen-3-yl]methyl]benzonitrile (PubChem CID 22345260) has the molecular formula C31H27N3O4 and a molecular weight of 505.57 g/mol. Its IUPAC name is 3-[[2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-4-oxochromen-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-4-oxochromen-3-yl]methyl]benzonitrile
PubChem CID22345260
Molecular FormulaC31H27N3O4
Molecular Weight505.57 g/mol
Exact Mass505.20
IUPAC Name3-[[2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-4-oxochromen-3-yl]methyl]benzonitrile
SMILESCC(C)C(c1oc2ccccc2c(=O)c1Cc1cccc(C#N)c1)N1CCN=C1c1ccc2c(c1)OCO2
InChIInChI=1S/C31H27N3O4/c1-19(2)28(34-13-12-33-31(34)22-10-11-26-27(16-22)37-18-36-26)30-24(15-20-6-5-7-21(14-20)17-32)29(35)23-8-3-4-9-25(23)38-30/h3-11,14,16,19,28H,12-13,15,18H2,1-2H3
InChIKeyAJNPOHINWJUHBN-UHFFFAOYSA-N
XLogP5.44
TPSA88.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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]-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]-4-oxochromen-3-yl]methyl]benzonitrile (CID 22345260) is 3-[[2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-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]-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]-4-oxochromen-3-yl]methyl]benzonitrile is CC(C)C(c1oc2ccccc2c(=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]-4-oxochromen-3-yl]methyl]benzonitrile?
The InChIKey is AJNPOHINWJUHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O4/c1-19(2)28(34-13-12-33-31(34)22-10-11-26-27(16-22)37-18-36-26)30-24(15-20-6-5-7-21(14-20)17-32)29(35)23-8-3-4-9-25(23)38-30/h3-11,14,16,19,28H,12-13,15,18H2,1-2H3.
What are the key properties of 3-[[2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-4-oxochromen-3-yl]methyl]benzonitrile?
3-[[2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-4-oxochromen-3-yl]methyl]benzonitrile has a molecular weight of 505.57 g/mol, XLogP of 5.44, 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]-4-oxochromen-3-yl]methyl]benzonitrile is sourced from PubChem (CID 22345260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).