3-[6-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyridazin-3-yl]-2-methoxybenzoic acid

C26H28N2O6 — CID 168958467

IUPAC3-[6-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyridazin-3-yl]-2-methoxybenzoic acid
SMILESCOc1c(C(=O)O)cccc1-c1ccc(COc2ccc(C(=O)CC(C)(C)C)c(O)c2C)nn1
InChIInChI=1S/C26H28N2O6/c1-15-22(12-10-18(23(15)30)21(29)13-26(2,3)4)34-14-16-9-11-20(28-27-16)17-7-6-8-19(25(31)32)24(17)33-5/h6-12,30H,13-14H2,1-5H3,(H,31,32)
InChIKeyHETLUBFDIIIAFK-UHFFFAOYSA-N
MW464.52 g/mol
LogP5.06
Rot. Bonds8

About 3-[6-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyridazin-3-yl]-2-methoxybenzoic acid

3-[6-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyridazin-3-yl]-2-methoxybenzoic acid (PubChem CID 168958467) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is 3-[6-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyridazin-3-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name3-[6-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyridazin-3-yl]-2-methoxybenzoic acid
PubChem CID168958467
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name3-[6-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyridazin-3-yl]-2-methoxybenzoic acid
SMILESCOc1c(C(=O)O)cccc1-c1ccc(COc2ccc(C(=O)CC(C)(C)C)c(O)c2C)nn1
InChIInChI=1S/C26H28N2O6/c1-15-22(12-10-18(23(15)30)21(29)13-26(2,3)4)34-14-16-9-11-20(28-27-16)17-7-6-8-19(25(31)32)24(17)33-5/h6-12,30H,13-14H2,1-5H3,(H,31,32)
InChIKeyHETLUBFDIIIAFK-UHFFFAOYSA-N
XLogP5.06
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[6-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyridazin-3-yl]-2-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-2-methylbenzoic acid
CID 168958378
3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methoxy]-2,4-dimethoxybenzoic acid
CID 176768268
3-[(E)-4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]but-2-enoxy]-2-methylbenzoic acid
CID 168958534
3-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-4-methoxybenzoic acid
CID 164609979
3-[2-[2-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]ethylamino]ethoxy]-4-methoxybenzoic acid
CID 168958318
3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-4-fluorobenzoic acid
CID 168958458
1-[2-hydroxy-4-[[5-(4-hydroxy-2-methylphenyl)pyrazin-2-yl]methoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one
CID 168958559
2-chloro-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]benzoic acid
CID 118447083
4-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-3-methylbenzoic acid
CID 164615875
1-(2,4-dimethoxy-3-methylphenyl)-3,3-dimethylbutan-1-one
CID 95461337
1-[2-hydroxy-3-methyl-4-(4-phenylsulfanylbutoxy)phenyl]-3,3-dimethylbutan-1-one
CID 176768271
5-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-methylbenzoic acid
CID 164622426

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyridazin-3-yl]-2-methoxybenzoic acid?
The IUPAC name of 3-[6-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyridazin-3-yl]-2-methoxybenzoic acid (CID 168958467) is 3-[6-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyridazin-3-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 3-[6-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyridazin-3-yl]-2-methoxybenzoic acid?
The canonical SMILES for 3-[6-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyridazin-3-yl]-2-methoxybenzoic acid is COc1c(C(=O)O)cccc1-c1ccc(COc2ccc(C(=O)CC(C)(C)C)c(O)c2C)nn1.
What is the InChIKey of 3-[6-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyridazin-3-yl]-2-methoxybenzoic acid?
The InChIKey is HETLUBFDIIIAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-15-22(12-10-18(23(15)30)21(29)13-26(2,3)4)34-14-16-9-11-20(28-27-16)17-7-6-8-19(25(31)32)24(17)33-5/h6-12,30H,13-14H2,1-5H3,(H,31,32).
What are the key properties of 3-[6-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyridazin-3-yl]-2-methoxybenzoic acid?
3-[6-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyridazin-3-yl]-2-methoxybenzoic acid has a molecular weight of 464.52 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyridazin-3-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 168958467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).