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

C30H27FN2O4 — CID 22345297

IUPAC2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-benzyl-7-fluorochromen-4-one
SMILESCC(C)C(c1oc2cc(F)ccc2c(=O)c1Cc1ccccc1)N1CCN=C1c1ccc2c(c1)OCO2
InChIInChI=1S/C30H27FN2O4/c1-18(2)27(33-13-12-32-30(33)20-8-11-24-26(15-20)36-17-35-24)29-23(14-19-6-4-3-5-7-19)28(34)22-10-9-21(31)16-25(22)37-29/h3-11,15-16,18,27H,12-14,17H2,1-2H3
InChIKeyZPSWOKAPTJPKCK-UHFFFAOYSA-N
MW498.55 g/mol
LogP5.71
Rot. Bonds6

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

2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-benzyl-7-fluorochromen-4-one (PubChem CID 22345297) has the molecular formula C30H27FN2O4 and a molecular weight of 498.55 g/mol. Its IUPAC name is 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-benzyl-7-fluorochromen-4-one.

Molecular Properties

Compound Name2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-benzyl-7-fluorochromen-4-one
PubChem CID22345297
Molecular FormulaC30H27FN2O4
Molecular Weight498.55 g/mol
Exact Mass498.20
IUPAC Name2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-benzyl-7-fluorochromen-4-one
SMILESCC(C)C(c1oc2cc(F)ccc2c(=O)c1Cc1ccccc1)N1CCN=C1c1ccc2c(c1)OCO2
InChIInChI=1S/C30H27FN2O4/c1-18(2)27(33-13-12-32-30(33)20-8-11-24-26(15-20)36-17-35-24)29-23(14-19-6-4-3-5-7-19)28(34)22-10-9-21(31)16-25(22)37-29/h3-11,15-16,18,27H,12-14,17H2,1-2H3
InChIKeyZPSWOKAPTJPKCK-UHFFFAOYSA-N
XLogP5.71
TPSA64.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-7-fluorochromen-4-one?
The IUPAC name of 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-benzyl-7-fluorochromen-4-one (CID 22345297) is 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-benzyl-7-fluorochromen-4-one.
What is the SMILES notation for 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-benzyl-7-fluorochromen-4-one?
The canonical SMILES for 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-benzyl-7-fluorochromen-4-one is CC(C)C(c1oc2cc(F)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-7-fluorochromen-4-one?
The InChIKey is ZPSWOKAPTJPKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN2O4/c1-18(2)27(33-13-12-32-30(33)20-8-11-24-26(15-20)36-17-35-24)29-23(14-19-6-4-3-5-7-19)28(34)22-10-9-21(31)16-25(22)37-29/h3-11,15-16,18,27H,12-14,17H2,1-2H3.
What are the key properties of 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-benzyl-7-fluorochromen-4-one?
2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-benzyl-7-fluorochromen-4-one has a molecular weight of 498.55 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-7-fluorochromen-4-one is sourced from PubChem (CID 22345297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).