5-[cyclopropyl(dideuterio)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid

C14H14O4 — CID 178129111

IUPAC5-[cyclopropyl(dideuterio)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
SMILES[2H]C([2H])(Oc1ccc2oc(C)c(C(=O)O)c2c1)C1CC1
InChIInChI=1S/C14H14O4/c1-8-13(14(15)16)11-6-10(4-5-12(11)18-8)17-7-9-2-3-9/h4-6,9H,2-3,7H2,1H3,(H,15,16)/i7D2
InChIKeyMETBKOXOSBPHFQ-RJSZUWSASA-N
MW248.27 g/mol
LogP3.23
Rot. Bonds4

About 5-[cyclopropyl(dideuterio)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid

5-[cyclopropyl(dideuterio)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid (PubChem CID 178129111) has the molecular formula C14H14O4 and a molecular weight of 248.27 g/mol. Its IUPAC name is 5-[cyclopropyl(dideuterio)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[cyclopropyl(dideuterio)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
PubChem CID178129111
Molecular FormulaC14H14O4
Molecular Weight248.27 g/mol
Exact Mass248.10
IUPAC Name5-[cyclopropyl(dideuterio)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
SMILES[2H]C([2H])(Oc1ccc2oc(C)c(C(=O)O)c2c1)C1CC1
InChIInChI=1S/C14H14O4/c1-8-13(14(15)16)11-6-10(4-5-12(11)18-8)17-7-9-2-3-9/h4-6,9H,2-3,7H2,1H3,(H,15,16)/i7D2
InChIKeyMETBKOXOSBPHFQ-RJSZUWSASA-N
XLogP3.23
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(1S)-1-carboxyethoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 854526
2-methyl-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1-benzofuran-3-carboxylic acid
CID 170347452
5-(cyclopropylmethoxy)-2-methyl-N-(1-methylpiperidin-4-yl)-1-benzofuran-3-carboxamide
CID 175963546
5-[(2,6-dichlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 988870
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 163380318
ethane;ethyl 5-(cyclobutylmethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 170599447
2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxylic acid
CID 163380674
5-(4-methoxyphenoxy)-2-methyl-1-benzofuran-3-carboxylic acid
CID 177038641
5-amino-2-methyl-1-benzofuran-3-carboxylic acid
CID 130670349
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
N-cyclopropylsulfonyl-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379602

Frequently Asked Questions

What is the IUPAC name of 5-[cyclopropyl(dideuterio)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid?
The IUPAC name of 5-[cyclopropyl(dideuterio)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid (CID 178129111) is 5-[cyclopropyl(dideuterio)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 5-[cyclopropyl(dideuterio)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 5-[cyclopropyl(dideuterio)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid is [2H]C([2H])(Oc1ccc2oc(C)c(C(=O)O)c2c1)C1CC1.
What is the InChIKey of 5-[cyclopropyl(dideuterio)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid?
The InChIKey is METBKOXOSBPHFQ-RJSZUWSASA-N. The full InChI is InChI=1S/C14H14O4/c1-8-13(14(15)16)11-6-10(4-5-12(11)18-8)17-7-9-2-3-9/h4-6,9H,2-3,7H2,1H3,(H,15,16)/i7D2.
What are the key properties of 5-[cyclopropyl(dideuterio)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid?
5-[cyclopropyl(dideuterio)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid has a molecular weight of 248.27 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclopropyl(dideuterio)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 178129111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).