ethane;2-methyl-5-[(1-methyl-6-oxo-2-pyridinyl)methoxy]-1-benzofuran-3-carboxylic acid

C19H21NO5 — CID 163380500

IUPACethane;2-methyl-5-[(1-methyl-6-oxo-2-pyridinyl)methoxy]-1-benzofuran-3-carboxylic acid
SMILESCC.Cc1oc2ccc(OCc3cccc(=O)n3C)cc2c1C(=O)O
InChIInChI=1S/C17H15NO5.C2H6/c1-10-16(17(20)21)13-8-12(6-7-14(13)23-10)22-9-11-4-3-5-15(19)18(11)2;1-2/h3-8H,9H2,1-2H3,(H,20,21);1-2H3
InChIKeyHCKRTUDRLSRUPD-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.74
Rot. Bonds4

About ethane;2-methyl-5-[(1-methyl-6-oxo-2-pyridinyl)methoxy]-1-benzofuran-3-carboxylic acid

ethane;2-methyl-5-[(1-methyl-6-oxo-2-pyridinyl)methoxy]-1-benzofuran-3-carboxylic acid (PubChem CID 163380500) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is ethane;2-methyl-5-[(1-methyl-6-oxo-2-pyridinyl)methoxy]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Nameethane;2-methyl-5-[(1-methyl-6-oxo-2-pyridinyl)methoxy]-1-benzofuran-3-carboxylic acid
PubChem CID163380500
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Nameethane;2-methyl-5-[(1-methyl-6-oxo-2-pyridinyl)methoxy]-1-benzofuran-3-carboxylic acid
SMILESCC.Cc1oc2ccc(OCc3cccc(=O)n3C)cc2c1C(=O)O
InChIInChI=1S/C17H15NO5.C2H6/c1-10-16(17(20)21)13-8-12(6-7-14(13)23-10)22-9-11-4-3-5-15(19)18(11)2;1-2/h3-8H,9H2,1-2H3,(H,20,21);1-2H3
InChIKeyHCKRTUDRLSRUPD-UHFFFAOYSA-N
XLogP3.74
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2,6-dichlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 988870
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-[(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-[(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-[[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

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-5-[(1-methyl-6-oxo-2-pyridinyl)methoxy]-1-benzofuran-3-carboxylic acid?
The IUPAC name of ethane;2-methyl-5-[(1-methyl-6-oxo-2-pyridinyl)methoxy]-1-benzofuran-3-carboxylic acid (CID 163380500) is ethane;2-methyl-5-[(1-methyl-6-oxo-2-pyridinyl)methoxy]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for ethane;2-methyl-5-[(1-methyl-6-oxo-2-pyridinyl)methoxy]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for ethane;2-methyl-5-[(1-methyl-6-oxo-2-pyridinyl)methoxy]-1-benzofuran-3-carboxylic acid is CC.Cc1oc2ccc(OCc3cccc(=O)n3C)cc2c1C(=O)O.
What is the InChIKey of ethane;2-methyl-5-[(1-methyl-6-oxo-2-pyridinyl)methoxy]-1-benzofuran-3-carboxylic acid?
The InChIKey is HCKRTUDRLSRUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5.C2H6/c1-10-16(17(20)21)13-8-12(6-7-14(13)23-10)22-9-11-4-3-5-15(19)18(11)2;1-2/h3-8H,9H2,1-2H3,(H,20,21);1-2H3.
What are the key properties of ethane;2-methyl-5-[(1-methyl-6-oxo-2-pyridinyl)methoxy]-1-benzofuran-3-carboxylic acid?
ethane;2-methyl-5-[(1-methyl-6-oxo-2-pyridinyl)methoxy]-1-benzofuran-3-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 3.74, 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-methyl-6-oxo-2-pyridinyl)methoxy]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 163380500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).