N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-phenylpropanamide

C17H15NO4 — CID 723219

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-phenylpropanamide
SMILESO=C(CC(=O)c1ccccc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H15NO4/c19-14(12-4-2-1-3-5-12)11-17(20)18-13-6-7-15-16(10-13)22-9-8-21-15/h1-7,10H,8-9,11H2,(H,18,20)
InChIKeyLWCTWRQSZXCWDE-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.67
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-phenylpropanamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-phenylpropanamide (PubChem CID 723219) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-phenylpropanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-phenylpropanamide
PubChem CID723219
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-phenylpropanamide
SMILESO=C(CC(=O)c1ccccc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H15NO4/c19-14(12-4-2-1-3-5-12)11-17(20)18-13-6-7-15-16(10-13)22-9-8-21-15/h1-7,10H,8-9,11H2,(H,18,20)
InChIKeyLWCTWRQSZXCWDE-UHFFFAOYSA-N
XLogP2.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-phenylpropanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-phenylpropanamide (CID 723219) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-phenylpropanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-phenylpropanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-phenylpropanamide is O=C(CC(=O)c1ccccc1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-phenylpropanamide?
The InChIKey is LWCTWRQSZXCWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c19-14(12-4-2-1-3-5-12)11-17(20)18-13-6-7-15-16(10-13)22-9-8-21-15/h1-7,10H,8-9,11H2,(H,18,20).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-phenylpropanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-phenylpropanamide has a molecular weight of 297.31 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-phenylpropanamide is sourced from PubChem (CID 723219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).