4-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)anilino]-2,4-dioxobutanoic acid

C19H17NO5 — CID 504893

IUPAC4-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(CC1Cc2ccccc2O1)c1ccccc1
InChIInChI=1S/C19H17NO5/c21-16(19(23)24)11-18(22)20(14-7-2-1-3-8-14)12-15-10-13-6-4-5-9-17(13)25-15/h1-9,15H,10-12H2,(H,23,24)
InChIKeyMYAXUIOMEAUXKO-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.07
Rot. Bonds6

About 4-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)anilino]-2,4-dioxobutanoic acid

4-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)anilino]-2,4-dioxobutanoic acid (PubChem CID 504893) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is 4-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)anilino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
PubChem CID504893
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name4-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(CC1Cc2ccccc2O1)c1ccccc1
InChIInChI=1S/C19H17NO5/c21-16(19(23)24)11-18(22)20(14-7-2-1-3-8-14)12-15-10-13-6-4-5-9-17(13)25-15/h1-9,15H,10-12H2,(H,23,24)
InChIKeyMYAXUIOMEAUXKO-UHFFFAOYSA-N
XLogP2.07
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)anilino]-2,4-dioxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)anilino]-2,4-dioxobutanoic acid (CID 504893) is 4-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)anilino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)anilino]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)N(CC1Cc2ccccc2O1)c1ccccc1.
What is the InChIKey of 4-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
The InChIKey is MYAXUIOMEAUXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c21-16(19(23)24)11-18(22)20(14-7-2-1-3-8-14)12-15-10-13-6-4-5-9-17(13)25-15/h1-9,15H,10-12H2,(H,23,24).
What are the key properties of 4-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
4-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)anilino]-2,4-dioxobutanoic acid has a molecular weight of 339.35 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)anilino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 504893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).