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

C25H22N4O3 — CID 67466408

IUPAC4-ethyl-3-[2-[4-(pyridin-2-ylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCc4ccccn4)cc3)oc2c1
InChIInChI=1S/C25H22N4O3/c1-2-16-14-23(30)28-29-24(16)18-8-11-21-22(13-18)32-25(27-21)17-6-9-20(10-7-17)31-15-19-5-3-4-12-26-19/h3-13,16H,2,14-15H2,1H3,(H,28,30)
InChIKeyIDNRBRQVDNZVDJ-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.72
Rot. Bonds6

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

4-ethyl-3-[2-[4-(pyridin-2-ylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 67466408) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 4-ethyl-3-[2-[4-(pyridin-2-ylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-ethyl-3-[2-[4-(pyridin-2-ylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID67466408
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name4-ethyl-3-[2-[4-(pyridin-2-ylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCc4ccccn4)cc3)oc2c1
InChIInChI=1S/C25H22N4O3/c1-2-16-14-23(30)28-29-24(16)18-8-11-21-22(13-18)32-25(27-21)17-6-9-20(10-7-17)31-15-19-5-3-4-12-26-19/h3-13,16H,2,14-15H2,1H3,(H,28,30)
InChIKeyIDNRBRQVDNZVDJ-UHFFFAOYSA-N
XLogP4.72
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[2-[4-(pyridin-2-ylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 4-ethyl-3-[2-[4-(pyridin-2-ylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one (CID 67466408) is 4-ethyl-3-[2-[4-(pyridin-2-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-(pyridin-2-ylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 4-ethyl-3-[2-[4-(pyridin-2-ylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one is CCC1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCc4ccccn4)cc3)oc2c1.
What is the InChIKey of 4-ethyl-3-[2-[4-(pyridin-2-ylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is IDNRBRQVDNZVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-2-16-14-23(30)28-29-24(16)18-8-11-21-22(13-18)32-25(27-21)17-6-9-20(10-7-17)31-15-19-5-3-4-12-26-19/h3-13,16H,2,14-15H2,1H3,(H,28,30).
What are the key properties of 4-ethyl-3-[2-[4-(pyridin-2-ylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
4-ethyl-3-[2-[4-(pyridin-2-ylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 426.48 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[2-[4-(pyridin-2-ylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 67466408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).