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

C31H27N3O4 — CID 22345286

IUPAC2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-benzyl-4-oxochromene-7-carbonitrile
SMILESCC(C)C(c1oc2cc(C#N)ccc2c(=O)c1Cc1ccccc1)N1CCN=C1c1ccc2c(c1)OCO2
InChIInChI=1S/C31H27N3O4/c1-19(2)28(34-13-12-33-31(34)22-9-11-25-27(16-22)37-18-36-25)30-24(14-20-6-4-3-5-7-20)29(35)23-10-8-21(17-32)15-26(23)38-30/h3-11,15-16,19,28H,12-14,18H2,1-2H3
InChIKeyRXJARVSUPGUIIO-UHFFFAOYSA-N
MW505.57 g/mol
LogP5.44
Rot. Bonds6

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

2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-benzyl-4-oxochromene-7-carbonitrile (PubChem CID 22345286) has the molecular formula C31H27N3O4 and a molecular weight of 505.57 g/mol. Its IUPAC name is 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-benzyl-4-oxochromene-7-carbonitrile.

Molecular Properties

Compound Name2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-benzyl-4-oxochromene-7-carbonitrile
PubChem CID22345286
Molecular FormulaC31H27N3O4
Molecular Weight505.57 g/mol
Exact Mass505.20
IUPAC Name2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-benzyl-4-oxochromene-7-carbonitrile
SMILESCC(C)C(c1oc2cc(C#N)ccc2c(=O)c1Cc1ccccc1)N1CCN=C1c1ccc2c(c1)OCO2
InChIInChI=1S/C31H27N3O4/c1-19(2)28(34-13-12-33-31(34)22-9-11-25-27(16-22)37-18-36-25)30-24(14-20-6-4-3-5-7-20)29(35)23-10-8-21(17-32)15-26(23)38-30/h3-11,15-16,19,28H,12-14,18H2,1-2H3
InChIKeyRXJARVSUPGUIIO-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 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-benzyl-4-oxochromene-7-carbonitrile?
The IUPAC name of 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-benzyl-4-oxochromene-7-carbonitrile (CID 22345286) is 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-benzyl-4-oxochromene-7-carbonitrile.
What is the SMILES notation for 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-benzyl-4-oxochromene-7-carbonitrile?
The canonical SMILES for 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-benzyl-4-oxochromene-7-carbonitrile is CC(C)C(c1oc2cc(C#N)ccc2c(=O)c1Cc1ccccc1)N1CCN=C1c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-benzyl-4-oxochromene-7-carbonitrile?
The InChIKey is RXJARVSUPGUIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O4/c1-19(2)28(34-13-12-33-31(34)22-9-11-25-27(16-22)37-18-36-25)30-24(14-20-6-4-3-5-7-20)29(35)23-10-8-21(17-32)15-26(23)38-30/h3-11,15-16,19,28H,12-14,18H2,1-2H3.
What are the key properties of 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-benzyl-4-oxochromene-7-carbonitrile?
2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-benzyl-4-oxochromene-7-carbonitrile 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 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-benzyl-4-oxochromene-7-carbonitrile is sourced from PubChem (CID 22345286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).