1,4-dioxane;3-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C23H26N4O4 — CID 67240663

IUPAC1,4-dioxane;3-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESC1COCCO1.COc1ccc(-c2nc3ccc(C4=NNC(=O)CC4C)cc3[nH]2)cc1
InChIInChI=1S/C19H18N4O2.C4H8O2/c1-11-9-17(24)22-23-18(11)13-5-8-15-16(10-13)21-19(20-15)12-3-6-14(25-2)7-4-12;1-2-6-4-3-5-1/h3-8,10-11H,9H2,1-2H3,(H,20,21)(H,22,24);1-4H2
InChIKeyFAOWGTUOSPLHBO-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.13
Rot. Bonds3

About 1,4-dioxane;3-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

1,4-dioxane;3-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 67240663) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1,4-dioxane;3-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name1,4-dioxane;3-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID67240663
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name1,4-dioxane;3-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESC1COCCO1.COc1ccc(-c2nc3ccc(C4=NNC(=O)CC4C)cc3[nH]2)cc1
InChIInChI=1S/C19H18N4O2.C4H8O2/c1-11-9-17(24)22-23-18(11)13-5-8-15-16(10-13)21-19(20-15)12-3-6-14(25-2)7-4-12;1-2-6-4-3-5-1/h3-8,10-11H,9H2,1-2H3,(H,20,21)(H,22,24);1-4H2
InChIKeyFAOWGTUOSPLHBO-UHFFFAOYSA-N
XLogP3.13
TPSA97.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;3-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 1,4-dioxane;3-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 67240663) is 1,4-dioxane;3-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 1,4-dioxane;3-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 1,4-dioxane;3-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is C1COCCO1.COc1ccc(-c2nc3ccc(C4=NNC(=O)CC4C)cc3[nH]2)cc1.
What is the InChIKey of 1,4-dioxane;3-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is FAOWGTUOSPLHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2.C4H8O2/c1-11-9-17(24)22-23-18(11)13-5-8-15-16(10-13)21-19(20-15)12-3-6-14(25-2)7-4-12;1-2-6-4-3-5-1/h3-8,10-11H,9H2,1-2H3,(H,20,21)(H,22,24);1-4H2.
What are the key properties of 1,4-dioxane;3-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
1,4-dioxane;3-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 422.49 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;3-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 67240663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).