N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(3-methylphenoxy)acetamide

C23H25NO4 — CID 90578519

IUPACN-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)NCC#CCOc2cccc3c2OC(C)(C)C3)c1
InChIInChI=1S/C23H25NO4/c1-17-8-6-10-19(14-17)27-16-21(25)24-12-4-5-13-26-20-11-7-9-18-15-23(2,3)28-22(18)20/h6-11,14H,12-13,15-16H2,1-3H3,(H,24,25)
InChIKeyZBZFESHJPGKCDP-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.29
Rot. Bonds6

About N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(3-methylphenoxy)acetamide

N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(3-methylphenoxy)acetamide (PubChem CID 90578519) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(3-methylphenoxy)acetamide
PubChem CID90578519
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC NameN-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)NCC#CCOc2cccc3c2OC(C)(C)C3)c1
InChIInChI=1S/C23H25NO4/c1-17-8-6-10-19(14-17)27-16-21(25)24-12-4-5-13-26-20-11-7-9-18-15-23(2,3)28-22(18)20/h6-11,14H,12-13,15-16H2,1-3H3,(H,24,25)
InChIKeyZBZFESHJPGKCDP-UHFFFAOYSA-N
XLogP3.29
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(4-quinolin-7-yloxybut-2-ynyl)acetamide
CID 90580001
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-quinolin-8-yloxybut-2-ynyl)acetamide
CID 90579593
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(4-methoxyphenyl)acetamide
CID 90578526
2-(4-chlorophenyl)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]acetamide
CID 90578530
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-oxo-4-phenylbutanamide
CID 90578370
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-methylthiophene-2-carboxamide
CID 90578620
3-cyclohexyl-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]propanamide
CID 90578437
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2,5-dimethylfuran-3-carboxamide
CID 90578572
5-bromo-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]furan-2-carboxamide
CID 90578545
1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3,4-dimethylphenyl)urea
CID 90578657
N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 90551468

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(3-methylphenoxy)acetamide?
The IUPAC name of N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(3-methylphenoxy)acetamide (CID 90578519) is N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(3-methylphenoxy)acetamide.
What is the SMILES notation for N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(3-methylphenoxy)acetamide?
The canonical SMILES for N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(3-methylphenoxy)acetamide is Cc1cccc(OCC(=O)NCC#CCOc2cccc3c2OC(C)(C)C3)c1.
What is the InChIKey of N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(3-methylphenoxy)acetamide?
The InChIKey is ZBZFESHJPGKCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-17-8-6-10-19(14-17)27-16-21(25)24-12-4-5-13-26-20-11-7-9-18-15-23(2,3)28-22(18)20/h6-11,14H,12-13,15-16H2,1-3H3,(H,24,25).
What are the key properties of N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(3-methylphenoxy)acetamide?
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(3-methylphenoxy)acetamide has a molecular weight of 379.46 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 90578519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).