4-(1,3-benzodioxol-4-yl)-2-ethynyl-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide

C23H21NO6 — CID 15950239

IUPAC4-(1,3-benzodioxol-4-yl)-2-ethynyl-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
SMILESC#CC(O)(CC(C)(C)c1cccc2c1OCO2)C(=O)Nc1ccc2c(c1)COC2=O
InChIInChI=1S/C23H21NO6/c1-4-23(27,12-22(2,3)17-6-5-7-18-19(17)30-13-29-18)21(26)24-15-8-9-16-14(10-15)11-28-20(16)25/h1,5-10,27H,11-13H2,2-3H3,(H,24,26)
InChIKeyPBVDIVPKWOYDAP-UHFFFAOYSA-N
MW407.42 g/mol
LogP2.76
Rot. Bonds5

About 4-(1,3-benzodioxol-4-yl)-2-ethynyl-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide

4-(1,3-benzodioxol-4-yl)-2-ethynyl-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide (PubChem CID 15950239) has the molecular formula C23H21NO6 and a molecular weight of 407.42 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-4-yl)-2-ethynyl-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-4-yl)-2-ethynyl-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
PubChem CID15950239
Molecular FormulaC23H21NO6
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Name4-(1,3-benzodioxol-4-yl)-2-ethynyl-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
SMILESC#CC(O)(CC(C)(C)c1cccc2c1OCO2)C(=O)Nc1ccc2c(c1)COC2=O
InChIInChI=1S/C23H21NO6/c1-4-23(27,12-22(2,3)17-6-5-7-18-19(17)30-13-29-18)21(26)24-15-8-9-16-14(10-15)11-28-20(16)25/h1,5-10,27H,11-13H2,2-3H3,(H,24,26)
InChIKeyPBVDIVPKWOYDAP-UHFFFAOYSA-N
XLogP2.76
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-4-yl)-2-ethynyl-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?
The IUPAC name of 4-(1,3-benzodioxol-4-yl)-2-ethynyl-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide (CID 15950239) is 4-(1,3-benzodioxol-4-yl)-2-ethynyl-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide.
What is the SMILES notation for 4-(1,3-benzodioxol-4-yl)-2-ethynyl-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?
The canonical SMILES for 4-(1,3-benzodioxol-4-yl)-2-ethynyl-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide is C#CC(O)(CC(C)(C)c1cccc2c1OCO2)C(=O)Nc1ccc2c(c1)COC2=O.
What is the InChIKey of 4-(1,3-benzodioxol-4-yl)-2-ethynyl-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?
The InChIKey is PBVDIVPKWOYDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO6/c1-4-23(27,12-22(2,3)17-6-5-7-18-19(17)30-13-29-18)21(26)24-15-8-9-16-14(10-15)11-28-20(16)25/h1,5-10,27H,11-13H2,2-3H3,(H,24,26).
What are the key properties of 4-(1,3-benzodioxol-4-yl)-2-ethynyl-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?
4-(1,3-benzodioxol-4-yl)-2-ethynyl-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide has a molecular weight of 407.42 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-4-yl)-2-ethynyl-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide is sourced from PubChem (CID 15950239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).