ethane;2-methyl-5-[(1-methylimidazol-2-yl)methoxy]-1-benzofuran-3-carboxylic acid

C17H20N2O4 — CID 163380236

IUPACethane;2-methyl-5-[(1-methylimidazol-2-yl)methoxy]-1-benzofuran-3-carboxylic acid
SMILESCC.Cc1oc2ccc(OCc3nccn3C)cc2c1C(=O)O
InChIInChI=1S/C15H14N2O4.C2H6/c1-9-14(15(18)19)11-7-10(3-4-12(11)21-9)20-8-13-16-5-6-17(13)2;1-2/h3-7H,8H2,1-2H3,(H,18,19);1-2H3
InChIKeyLMXOLQOMMNKQJI-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.78
Rot. Bonds4

About ethane;2-methyl-5-[(1-methylimidazol-2-yl)methoxy]-1-benzofuran-3-carboxylic acid

ethane;2-methyl-5-[(1-methylimidazol-2-yl)methoxy]-1-benzofuran-3-carboxylic acid (PubChem CID 163380236) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethane;2-methyl-5-[(1-methylimidazol-2-yl)methoxy]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Nameethane;2-methyl-5-[(1-methylimidazol-2-yl)methoxy]-1-benzofuran-3-carboxylic acid
PubChem CID163380236
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Nameethane;2-methyl-5-[(1-methylimidazol-2-yl)methoxy]-1-benzofuran-3-carboxylic acid
SMILESCC.Cc1oc2ccc(OCc3nccn3C)cc2c1C(=O)O
InChIInChI=1S/C15H14N2O4.C2H6/c1-9-14(15(18)19)11-7-10(3-4-12(11)21-9)20-8-13-16-5-6-17(13)2;1-2/h3-7H,8H2,1-2H3,(H,18,19);1-2H3
InChIKeyLMXOLQOMMNKQJI-UHFFFAOYSA-N
XLogP3.78
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[1-(2,2-difluoroethyl)imidazol-2-yl]methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 163380580
ethane;2-methyl-5-[(1-methyl-6-oxo-2-pyridinyl)methoxy]-1-benzofuran-3-carboxylic acid
CID 163380500
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 163380318
2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxylic acid
CID 163380674
5-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 163380571
5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 979577
5-[(3-methoxyphenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 163379683
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
ethyl 2-methyl-5-[(2-methylpyrazol-3-yl)methoxy]-1-benzofuran-3-carboxylate
CID 163380072
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 ethane;2-methyl-5-[(1-methylimidazol-2-yl)methoxy]-1-benzofuran-3-carboxylic acid?
The IUPAC name of ethane;2-methyl-5-[(1-methylimidazol-2-yl)methoxy]-1-benzofuran-3-carboxylic acid (CID 163380236) is ethane;2-methyl-5-[(1-methylimidazol-2-yl)methoxy]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for ethane;2-methyl-5-[(1-methylimidazol-2-yl)methoxy]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for ethane;2-methyl-5-[(1-methylimidazol-2-yl)methoxy]-1-benzofuran-3-carboxylic acid is CC.Cc1oc2ccc(OCc3nccn3C)cc2c1C(=O)O.
What is the InChIKey of ethane;2-methyl-5-[(1-methylimidazol-2-yl)methoxy]-1-benzofuran-3-carboxylic acid?
The InChIKey is LMXOLQOMMNKQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4.C2H6/c1-9-14(15(18)19)11-7-10(3-4-12(11)21-9)20-8-13-16-5-6-17(13)2;1-2/h3-7H,8H2,1-2H3,(H,18,19);1-2H3.
What are the key properties of ethane;2-methyl-5-[(1-methylimidazol-2-yl)methoxy]-1-benzofuran-3-carboxylic acid?
ethane;2-methyl-5-[(1-methylimidazol-2-yl)methoxy]-1-benzofuran-3-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-5-[(1-methylimidazol-2-yl)methoxy]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 163380236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).