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2-methyl-6-[5-[(5-propoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]pyridazin-3-one

C21H20N4O4 — CID 155091413

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-methyl-6-[5-[(5-propoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]pyridazin-3-one
SMILESCCCOc1ccc(COc2ccc3oc(-c4ccc(=O)n(C)n4)nc3c2)nc1
InChIInChI=1S/C21H20N4O4/c1-3-10-27-16-5-4-14(22-12-16)13-28-15-6-8-19-18(11-15)23-21(29-19)17-7-9-20(26)25(2)24-17/h4-9,11-12H,3,10,13H2,1-2H3
InChIKeyDZHLGVGRPSFOFJ-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.35
Rot. Bonds7

About 2-methyl-6-[5-[(5-propoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]pyridazin-3-one

2-methyl-6-[5-[(5-propoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]pyridazin-3-one (PubChem CID 155091413) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 2-methyl-6-[5-[(5-propoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-methyl-6-[5-[(5-propoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]pyridazin-3-one
PubChem CID155091413
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name2-methyl-6-[5-[(5-propoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]pyridazin-3-one
SMILESCCCOc1ccc(COc2ccc3oc(-c4ccc(=O)n(C)n4)nc3c2)nc1
InChIInChI=1S/C21H20N4O4/c1-3-10-27-16-5-4-14(22-12-16)13-28-15-6-8-19-18(11-15)23-21(29-19)17-7-9-20(26)25(2)24-17/h4-9,11-12H,3,10,13H2,1-2H3
InChIKeyDZHLGVGRPSFOFJ-UHFFFAOYSA-N
XLogP3.35
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[5-[(5-propoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]pyridazin-3-one?
The IUPAC name of 2-methyl-6-[5-[(5-propoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]pyridazin-3-one (CID 155091413) is 2-methyl-6-[5-[(5-propoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]pyridazin-3-one.
What is the SMILES notation for 2-methyl-6-[5-[(5-propoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]pyridazin-3-one?
The canonical SMILES for 2-methyl-6-[5-[(5-propoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]pyridazin-3-one is CCCOc1ccc(COc2ccc3oc(-c4ccc(=O)n(C)n4)nc3c2)nc1.
What is the InChIKey of 2-methyl-6-[5-[(5-propoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]pyridazin-3-one?
The InChIKey is DZHLGVGRPSFOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-3-10-27-16-5-4-14(22-12-16)13-28-15-6-8-19-18(11-15)23-21(29-19)17-7-9-20(26)25(2)24-17/h4-9,11-12H,3,10,13H2,1-2H3.
What are the key properties of 2-methyl-6-[5-[(5-propoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]pyridazin-3-one?
2-methyl-6-[5-[(5-propoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]pyridazin-3-one has a molecular weight of 392.42 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[5-[(5-propoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]pyridazin-3-one is sourced from PubChem (CID 155091413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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