5-(3-acetamido-1,2-dihydroxypropyl)-1-benzofuran-2-carboxylic acid

C14H15NO6 — CID 170830870

IUPAC5-(3-acetamido-1,2-dihydroxypropyl)-1-benzofuran-2-carboxylic acid
SMILESCC(=O)NCC(O)C(O)c1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C14H15NO6/c1-7(16)15-6-10(17)13(18)8-2-3-11-9(4-8)5-12(21-11)14(19)20/h2-5,10,13,17-18H,6H2,1H3,(H,15,16)(H,19,20)
InChIKeyAWGZTXUDFSQOSJ-UHFFFAOYSA-N
MW293.28 g/mol
LogP0.66
Rot. Bonds5

About 5-(3-acetamido-1,2-dihydroxypropyl)-1-benzofuran-2-carboxylic acid

5-(3-acetamido-1,2-dihydroxypropyl)-1-benzofuran-2-carboxylic acid (PubChem CID 170830870) has the molecular formula C14H15NO6 and a molecular weight of 293.28 g/mol. Its IUPAC name is 5-(3-acetamido-1,2-dihydroxypropyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-acetamido-1,2-dihydroxypropyl)-1-benzofuran-2-carboxylic acid
PubChem CID170830870
Molecular FormulaC14H15NO6
Molecular Weight293.28 g/mol
Exact Mass293.09
IUPAC Name5-(3-acetamido-1,2-dihydroxypropyl)-1-benzofuran-2-carboxylic acid
SMILESCC(=O)NCC(O)C(O)c1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C14H15NO6/c1-7(16)15-6-10(17)13(18)8-2-3-11-9(4-8)5-12(21-11)14(19)20/h2-5,10,13,17-18H,6H2,1H3,(H,15,16)(H,19,20)
InChIKeyAWGZTXUDFSQOSJ-UHFFFAOYSA-N
XLogP0.66
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-amino-1,2-dihydroxy-3-oxopropyl)-1-benzofuran-2-carboxylic acid
CID 171868975
5-(4-azido-1,2-dihydroxybutyl)-1-benzofuran-2-carboxylic acid
CID 171880277
4-(3-acetamido-1,2-dihydroxypropyl)benzoic acid
CID 170829918
N-[3-(4-aminophenyl)-2,3-dihydroxypropyl]acetamide
CID 170829554
N-[3-(3-fluoro-4-hydrazinylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830022
N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]acetamide
CID 170830453
N-[3-(3-acetyl-4-aminophenyl)-2,3-dihydroxypropyl]acetamide
CID 170830543
N-[3-(4-benzylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831226
N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl]acetamide
CID 170829578
N-[2,3-dihydroxy-3-[3-(hydroxymethyl)phenyl]propyl]acetamide
CID 170829679
N-[3-(3-bromo-4-methylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831130
N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170829480

Frequently Asked Questions

What is the IUPAC name of 5-(3-acetamido-1,2-dihydroxypropyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-(3-acetamido-1,2-dihydroxypropyl)-1-benzofuran-2-carboxylic acid (CID 170830870) is 5-(3-acetamido-1,2-dihydroxypropyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-(3-acetamido-1,2-dihydroxypropyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-(3-acetamido-1,2-dihydroxypropyl)-1-benzofuran-2-carboxylic acid is CC(=O)NCC(O)C(O)c1ccc2oc(C(=O)O)cc2c1.
What is the InChIKey of 5-(3-acetamido-1,2-dihydroxypropyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is AWGZTXUDFSQOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO6/c1-7(16)15-6-10(17)13(18)8-2-3-11-9(4-8)5-12(21-11)14(19)20/h2-5,10,13,17-18H,6H2,1H3,(H,15,16)(H,19,20).
What are the key properties of 5-(3-acetamido-1,2-dihydroxypropyl)-1-benzofuran-2-carboxylic acid?
5-(3-acetamido-1,2-dihydroxypropyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 293.28 g/mol, XLogP of 0.66, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-acetamido-1,2-dihydroxypropyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 170830870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).