3-[2-hydroxy-4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C16H22N2O4 — CID 137377976

IUPAC3-[2-hydroxy-4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCc1c(OCC(C)(C)O)ccc(C2=NNC(=O)CC2C)c1O
InChIInChI=1S/C16H22N2O4/c1-9-7-13(19)17-18-14(9)11-5-6-12(10(2)15(11)20)22-8-16(3,4)21/h5-6,9,20-21H,7-8H2,1-4H3,(H,17,19)
InChIKeyUXMZBPHCSDCOMC-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.71
Rot. Bonds4

About 3-[2-hydroxy-4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

3-[2-hydroxy-4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 137377976) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-[2-hydroxy-4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[2-hydroxy-4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID137377976
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name3-[2-hydroxy-4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCc1c(OCC(C)(C)O)ccc(C2=NNC(=O)CC2C)c1O
InChIInChI=1S/C16H22N2O4/c1-9-7-13(19)17-18-14(9)11-5-6-12(10(2)15(11)20)22-8-16(3,4)21/h5-6,9,20-21H,7-8H2,1-4H3,(H,17,19)
InChIKeyUXMZBPHCSDCOMC-UHFFFAOYSA-N
XLogP1.71
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[2-hydroxy-4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 137377976) is 3-[2-hydroxy-4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[2-hydroxy-4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[2-hydroxy-4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is Cc1c(OCC(C)(C)O)ccc(C2=NNC(=O)CC2C)c1O.
What is the InChIKey of 3-[2-hydroxy-4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is UXMZBPHCSDCOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-9-7-13(19)17-18-14(9)11-5-6-12(10(2)15(11)20)22-8-16(3,4)21/h5-6,9,20-21H,7-8H2,1-4H3,(H,17,19).
What are the key properties of 3-[2-hydroxy-4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[2-hydroxy-4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 306.36 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 137377976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).