5-(2-butoxypropanoylamino)-1-benzofuran-2-carboxylic acid

C16H19NO5 — CID 120690744

IUPAC5-(2-butoxypropanoylamino)-1-benzofuran-2-carboxylic acid
SMILESCCCCOC(C)C(=O)Nc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C16H19NO5/c1-3-4-7-21-10(2)15(18)17-12-5-6-13-11(8-12)9-14(22-13)16(19)20/h5-6,8-10H,3-4,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLYQPZWYRNJSMTK-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.27
Rot. Bonds7

About 5-(2-butoxypropanoylamino)-1-benzofuran-2-carboxylic acid

5-(2-butoxypropanoylamino)-1-benzofuran-2-carboxylic acid (PubChem CID 120690744) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 5-(2-butoxypropanoylamino)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-butoxypropanoylamino)-1-benzofuran-2-carboxylic acid
PubChem CID120690744
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name5-(2-butoxypropanoylamino)-1-benzofuran-2-carboxylic acid
SMILESCCCCOC(C)C(=O)Nc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C16H19NO5/c1-3-4-7-21-10(2)15(18)17-12-5-6-13-11(8-12)9-14(22-13)16(19)20/h5-6,8-10H,3-4,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLYQPZWYRNJSMTK-UHFFFAOYSA-N
XLogP3.27
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-propan-2-yloxybutanoylamino)-1-benzofuran-2-carboxylic acid
CID 120690885
5-butoxy-1-benzofuran-2-carboxylic acid
CID 67998736
5-[(2-carboxy-1-benzofuran-5-yl)carbamoylamino]-1-benzofuran-2-carboxylic acid
CID 71013533
5-(4-methoxypentanoylamino)-1-benzofuran-2-carboxylic acid
CID 120690828
5-(5-methoxypentanoylamino)-1-benzofuran-2-carboxylic acid
CID 120690785
5-(butoxymethyl)-1-benzofuran-2-carboxylic acid
CID 65293465
5-[(2-pentylsulfonylacetyl)amino]-1-benzofuran-2-carboxylic acid
CID 120690836
2-[3-(2-butoxypropanoylamino)phenyl]acetic acid
CID 119351585
3-[4-(2-butoxypropanoylamino)phenyl]-2-methylpropanoic acid
CID 120541015
5-[2-(1,2,4-triazol-1-yl)propanoylamino]-1-benzofuran-2-carboxylic acid
CID 154780295
ethyl 5-acetamido-1-benzofuran-2-carboxylate
CID 155578691
5-(4-nonoxyphenyl)-1-benzofuran-2-carboxylic acid
CID 70101078

Frequently Asked Questions

What is the IUPAC name of 5-(2-butoxypropanoylamino)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-(2-butoxypropanoylamino)-1-benzofuran-2-carboxylic acid (CID 120690744) is 5-(2-butoxypropanoylamino)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-(2-butoxypropanoylamino)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-(2-butoxypropanoylamino)-1-benzofuran-2-carboxylic acid is CCCCOC(C)C(=O)Nc1ccc2oc(C(=O)O)cc2c1.
What is the InChIKey of 5-(2-butoxypropanoylamino)-1-benzofuran-2-carboxylic acid?
The InChIKey is LYQPZWYRNJSMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-3-4-7-21-10(2)15(18)17-12-5-6-13-11(8-12)9-14(22-13)16(19)20/h5-6,8-10H,3-4,7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 5-(2-butoxypropanoylamino)-1-benzofuran-2-carboxylic acid?
5-(2-butoxypropanoylamino)-1-benzofuran-2-carboxylic acid has a molecular weight of 305.33 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-butoxypropanoylamino)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 120690744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).