4-ethyl-3-[2-[4-(1,3-oxazol-5-ylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one

C23H20N4O4 — CID 67463208

IUPAC4-ethyl-3-[2-[4-(1,3-oxazol-5-ylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCc4cnco4)cc3)oc2c1
InChIInChI=1S/C23H20N4O4/c1-2-14-10-21(28)26-27-22(14)16-5-8-19-20(9-16)31-23(25-19)15-3-6-17(7-4-15)29-12-18-11-24-13-30-18/h3-9,11,13-14H,2,10,12H2,1H3,(H,26,28)
InChIKeyQPSYBNBEPPZVTG-UHFFFAOYSA-N
MW416.44 g/mol
LogP4.31
Rot. Bonds6

About 4-ethyl-3-[2-[4-(1,3-oxazol-5-ylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one

4-ethyl-3-[2-[4-(1,3-oxazol-5-ylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 67463208) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 4-ethyl-3-[2-[4-(1,3-oxazol-5-ylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-ethyl-3-[2-[4-(1,3-oxazol-5-ylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID67463208
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name4-ethyl-3-[2-[4-(1,3-oxazol-5-ylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCc4cnco4)cc3)oc2c1
InChIInChI=1S/C23H20N4O4/c1-2-14-10-21(28)26-27-22(14)16-5-8-19-20(9-16)31-23(25-19)15-3-6-17(7-4-15)29-12-18-11-24-13-30-18/h3-9,11,13-14H,2,10,12H2,1H3,(H,26,28)
InChIKeyQPSYBNBEPPZVTG-UHFFFAOYSA-N
XLogP4.31
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[2-[4-(1,3-oxazol-5-ylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 4-ethyl-3-[2-[4-(1,3-oxazol-5-ylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one (CID 67463208) is 4-ethyl-3-[2-[4-(1,3-oxazol-5-ylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 4-ethyl-3-[2-[4-(1,3-oxazol-5-ylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 4-ethyl-3-[2-[4-(1,3-oxazol-5-ylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one is CCC1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCc4cnco4)cc3)oc2c1.
What is the InChIKey of 4-ethyl-3-[2-[4-(1,3-oxazol-5-ylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is QPSYBNBEPPZVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-2-14-10-21(28)26-27-22(14)16-5-8-19-20(9-16)31-23(25-19)15-3-6-17(7-4-15)29-12-18-11-24-13-30-18/h3-9,11,13-14H,2,10,12H2,1H3,(H,26,28).
What are the key properties of 4-ethyl-3-[2-[4-(1,3-oxazol-5-ylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
4-ethyl-3-[2-[4-(1,3-oxazol-5-ylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 416.44 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[2-[4-(1,3-oxazol-5-ylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 67463208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).