2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide

C24H23N3O4 — CID 121048785

IUPAC2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide
SMILESC#CCn1nc(CNC(=O)COc2cccc3c2OC(C)(C)C3)c2ccccc2c1=O
InChIInChI=1S/C24H23N3O4/c1-4-12-27-23(29)18-10-6-5-9-17(18)19(26-27)14-25-21(28)15-30-20-11-7-8-16-13-24(2,3)31-22(16)20/h1,5-11H,12-15H2,2-3H3,(H,25,28)
InChIKeySKEMLKWSJCSWFF-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.44
Rot. Bonds6

About 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide (PubChem CID 121048785) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide
PubChem CID121048785
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide
SMILESC#CCn1nc(CNC(=O)COc2cccc3c2OC(C)(C)C3)c2ccccc2c1=O
InChIInChI=1S/C24H23N3O4/c1-4-12-27-23(29)18-10-6-5-9-17(18)19(26-27)14-25-21(28)15-30-20-11-7-8-16-13-24(2,3)31-22(16)20/h1,5-11H,12-15H2,2-3H3,(H,25,28)
InChIKeySKEMLKWSJCSWFF-UHFFFAOYSA-N
XLogP2.44
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]acetamide
CID 91818515
N-[(2-chlorophenyl)methyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 9165272
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CID 8551831
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CID 45423782
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CID 8588775
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CID 5217542
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]acetamide
CID 121120790
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(2-methylphenoxy)acetamide
CID 90578518
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-hydroxy-3-(2-oxo-1-pyridinyl)propyl]acetamide
CID 72719917
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[(1-methyl-5-pyridin-2-ylpyrazol-3-yl)methyl]acetamide
CID 90555700
3-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]methyl]benzamide
CID 33093596
N-[2-(2-chlorophenoxy)ethyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 4918924

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide?
The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide (CID 121048785) is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide.
What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide?
The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide is C#CCn1nc(CNC(=O)COc2cccc3c2OC(C)(C)C3)c2ccccc2c1=O.
What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide?
The InChIKey is SKEMLKWSJCSWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-4-12-27-23(29)18-10-6-5-9-17(18)19(26-27)14-25-21(28)15-30-20-11-7-8-16-13-24(2,3)31-22(16)20/h1,5-11H,12-15H2,2-3H3,(H,25,28).
What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide?
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide has a molecular weight of 417.47 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide is sourced from PubChem (CID 121048785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).