4-[4-(dimethylcarbamoyl)phenoxy]-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-6-carboxylic acid

C19H19NO6 — CID 123294039

IUPAC4-[4-(dimethylcarbamoyl)phenoxy]-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-6-carboxylic acid
SMILESCN(C)C(=O)c1ccc(Oc2cc(C(=O)O)cc3c2CC(CO)O3)cc1
InChIInChI=1S/C19H19NO6/c1-20(2)18(22)11-3-5-13(6-4-11)25-16-7-12(19(23)24)8-17-15(16)9-14(10-21)26-17/h3-8,14,21H,9-10H2,1-2H3,(H,23,24)
InChIKeyVQQWKKMUNZGKEY-UHFFFAOYSA-N
MW357.36 g/mol
LogP2.17
Rot. Bonds5

About 4-[4-(dimethylcarbamoyl)phenoxy]-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-6-carboxylic acid

4-[4-(dimethylcarbamoyl)phenoxy]-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-6-carboxylic acid (PubChem CID 123294039) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is 4-[4-(dimethylcarbamoyl)phenoxy]-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-6-carboxylic acid.

Molecular Properties

Compound Name4-[4-(dimethylcarbamoyl)phenoxy]-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-6-carboxylic acid
PubChem CID123294039
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name4-[4-(dimethylcarbamoyl)phenoxy]-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-6-carboxylic acid
SMILESCN(C)C(=O)c1ccc(Oc2cc(C(=O)O)cc3c2CC(CO)O3)cc1
InChIInChI=1S/C19H19NO6/c1-20(2)18(22)11-3-5-13(6-4-11)25-16-7-12(19(23)24)8-17-15(16)9-14(10-21)26-17/h3-8,14,21H,9-10H2,1-2H3,(H,23,24)
InChIKeyVQQWKKMUNZGKEY-UHFFFAOYSA-N
XLogP2.17
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylic acid
CID 67482420
ethyl 4-[[6-(dimethylcarbamoyl)-3-pyridinyl]oxy]-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate
CID 67488978
5-(dimethylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 70359048
4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid
CID 59560411
4-(4-cyclopropylphenoxy)-N,N-dimethylbenzamide
CID 142415331
6-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-8-carboxylic acid
CID 143566214
N,N-dimethyl-4-(2-phenoxyethoxy)benzamide
CID 28639806
ethyl 4-[6-(dimethylcarbamoyl)-1-hydroxypyridin-1-ium-3-yl]oxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate
CID 67766009
3-amino-4-[4-(hydroxymethyl)phenoxy]-N,N-dimethylbenzamide
CID 82990529
4-(4-cyclopentylphenoxy)-N,N-dimethylbenzamide
CID 142415037
4-[4-(dimethylcarbamoyl)phenyl]-3-methylbenzoic acid
CID 53227797
4-(4-tert-butylphenoxy)-3-fluoro-N,N-dimethylbenzamide
CID 146306005

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylcarbamoyl)phenoxy]-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-6-carboxylic acid?
The IUPAC name of 4-[4-(dimethylcarbamoyl)phenoxy]-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-6-carboxylic acid (CID 123294039) is 4-[4-(dimethylcarbamoyl)phenoxy]-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-6-carboxylic acid.
What is the SMILES notation for 4-[4-(dimethylcarbamoyl)phenoxy]-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-6-carboxylic acid?
The canonical SMILES for 4-[4-(dimethylcarbamoyl)phenoxy]-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-6-carboxylic acid is CN(C)C(=O)c1ccc(Oc2cc(C(=O)O)cc3c2CC(CO)O3)cc1.
What is the InChIKey of 4-[4-(dimethylcarbamoyl)phenoxy]-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-6-carboxylic acid?
The InChIKey is VQQWKKMUNZGKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6/c1-20(2)18(22)11-3-5-13(6-4-11)25-16-7-12(19(23)24)8-17-15(16)9-14(10-21)26-17/h3-8,14,21H,9-10H2,1-2H3,(H,23,24).
What are the key properties of 4-[4-(dimethylcarbamoyl)phenoxy]-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-6-carboxylic acid?
4-[4-(dimethylcarbamoyl)phenoxy]-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-6-carboxylic acid has a molecular weight of 357.36 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylcarbamoyl)phenoxy]-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-6-carboxylic acid is sourced from PubChem (CID 123294039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).