2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxylic acid

C16H14N2O4 — CID 163380674

IUPAC2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxylic acid
SMILESCc1ccc(COc2ccc3oc(C)c(C(=O)O)c3c2)nn1
InChIInChI=1S/C16H14N2O4/c1-9-3-4-11(18-17-9)8-21-12-5-6-14-13(7-12)15(16(19)20)10(2)22-14/h3-7H,8H2,1-2H3,(H,19,20)
InChIKeyLJKAAYPDLLXSCQ-UHFFFAOYSA-N
MW298.30 g/mol
LogP3.12
Rot. Bonds4

About 2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxylic acid

2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxylic acid (PubChem CID 163380674) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxylic acid
PubChem CID163380674
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxylic acid
SMILESCc1ccc(COc2ccc3oc(C)c(C(=O)O)c3c2)nn1
InChIInChI=1S/C16H14N2O4/c1-9-3-4-11(18-17-9)8-21-12-5-6-14-13(7-12)15(16(19)20)10(2)22-14/h3-7H,8H2,1-2H3,(H,19,20)
InChIKeyLJKAAYPDLLXSCQ-UHFFFAOYSA-N
XLogP3.12
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 163380318
5-[(2,6-dichlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 988870
5-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 163380571
ethane;2-methyl-5-[(1-methylimidazol-2-yl)methoxy]-1-benzofuran-3-carboxylic acid
CID 163380236
5-[(3-methoxyphenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 163379683
5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 979577
5-[(1S)-1-carboxyethoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 854526
5-[cyclopropyl(dideuterio)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 178129111
ethane;2-methyl-5-[(1-methyl-6-oxo-2-pyridinyl)methoxy]-1-benzofuran-3-carboxylic acid
CID 163380500
5-[[1-(2,2-difluoroethyl)imidazol-2-yl]methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 163380580
5-(4-methoxyphenoxy)-2-methyl-1-benzofuran-3-carboxylic acid
CID 177038641
2-methyl-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1-benzofuran-3-carboxylic acid
CID 170347452

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxylic acid (CID 163380674) is 2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxylic acid is Cc1ccc(COc2ccc3oc(C)c(C(=O)O)c3c2)nn1.
What is the InChIKey of 2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxylic acid?
The InChIKey is LJKAAYPDLLXSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-9-3-4-11(18-17-9)8-21-12-5-6-14-13(7-12)15(16(19)20)10(2)22-14/h3-7H,8H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxylic acid?
2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxylic acid has a molecular weight of 298.30 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 163380674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).