3-[2-[4-(cyclohexylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C25H27N3O3 — CID 123903068

IUPAC3-[2-[4-(cyclohexylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCC4CCCCC4)cc3)oc2c1
InChIInChI=1S/C25H27N3O3/c1-16-13-23(29)27-28-24(16)19-9-12-21-22(14-19)31-25(26-21)18-7-10-20(11-8-18)30-15-17-5-3-2-4-6-17/h7-12,14,16-17H,2-6,13,15H2,1H3,(H,27,29)
InChIKeySORSKPBCUZRSEX-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.31
Rot. Bonds5

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

3-[2-[4-(cyclohexylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 123903068) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-[2-[4-(cyclohexylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[2-[4-(cyclohexylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID123903068
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name3-[2-[4-(cyclohexylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCC4CCCCC4)cc3)oc2c1
InChIInChI=1S/C25H27N3O3/c1-16-13-23(29)27-28-24(16)19-9-12-21-22(14-19)31-25(26-21)18-7-10-20(11-8-18)30-15-17-5-3-2-4-6-17/h7-12,14,16-17H,2-6,13,15H2,1H3,(H,27,29)
InChIKeySORSKPBCUZRSEX-UHFFFAOYSA-N
XLogP5.31
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(cyclohexylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[2-[4-(cyclohexylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 123903068) is 3-[2-[4-(cyclohexylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[2-[4-(cyclohexylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[2-[4-(cyclohexylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is CC1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCC4CCCCC4)cc3)oc2c1.
What is the InChIKey of 3-[2-[4-(cyclohexylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is SORSKPBCUZRSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-16-13-23(29)27-28-24(16)19-9-12-21-22(14-19)31-25(26-21)18-7-10-20(11-8-18)30-15-17-5-3-2-4-6-17/h7-12,14,16-17H,2-6,13,15H2,1H3,(H,27,29).
What are the key properties of 3-[2-[4-(cyclohexylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[2-[4-(cyclohexylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 417.51 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(cyclohexylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 123903068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).