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

C24H25NO4 — CID 90578370

IUPACN-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-oxo-4-phenylbutanamide
SMILESCC1(C)Cc2cccc(OCC#CCNC(=O)CCC(=O)c3ccccc3)c2O1
InChIInChI=1S/C24H25NO4/c1-24(2)17-19-11-8-12-21(23(19)29-24)28-16-7-6-15-25-22(27)14-13-20(26)18-9-4-3-5-10-18/h3-5,8-12H,13-17H2,1-2H3,(H,25,27)
InChIKeyCMANZRSQTRWCCU-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.56
Rot. Bonds7

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

N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-oxo-4-phenylbutanamide (PubChem CID 90578370) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-oxo-4-phenylbutanamide.

Molecular Properties

Compound NameN-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-oxo-4-phenylbutanamide
PubChem CID90578370
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC NameN-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-oxo-4-phenylbutanamide
SMILESCC1(C)Cc2cccc(OCC#CCNC(=O)CCC(=O)c3ccccc3)c2O1
InChIInChI=1S/C24H25NO4/c1-24(2)17-19-11-8-12-21(23(19)29-24)28-16-7-6-15-25-22(27)14-13-20(26)18-9-4-3-5-10-18/h3-5,8-12H,13-17H2,1-2H3,(H,25,27)
InChIKeyCMANZRSQTRWCCU-UHFFFAOYSA-N
XLogP3.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.56
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
3-cyclohexyl-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]propanamide
CID 90578437
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]-2-(4-methoxyphenyl)acetamide
CID 90578526
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]furan-3-carboxamide
CID 90578636
1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3-phenylpropyl)urea
CID 90578676
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(3-methylphenoxy)acetamide
CID 90578519
3-(dimethylamino)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]benzamide
CID 90578605
1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(naphthalen-1-ylmethyl)urea
CID 90578666
N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxo-4-phenylbutanamide
CID 90575087
1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 90578670
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-quinolin-8-yloxybut-2-ynyl)acetamide
CID 90579593

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-oxo-4-phenylbutanamide?
The IUPAC name of N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-oxo-4-phenylbutanamide (CID 90578370) is N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-oxo-4-phenylbutanamide.
What is the SMILES notation for N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-oxo-4-phenylbutanamide?
The canonical SMILES for N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-oxo-4-phenylbutanamide is CC1(C)Cc2cccc(OCC#CCNC(=O)CCC(=O)c3ccccc3)c2O1.
What is the InChIKey of N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-oxo-4-phenylbutanamide?
The InChIKey is CMANZRSQTRWCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-24(2)17-19-11-8-12-21(23(19)29-24)28-16-7-6-15-25-22(27)14-13-20(26)18-9-4-3-5-10-18/h3-5,8-12H,13-17H2,1-2H3,(H,25,27).
What are the key properties of N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-oxo-4-phenylbutanamide?
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-oxo-4-phenylbutanamide has a molecular weight of 391.47 g/mol, XLogP of 3.56, 7 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]-4-oxo-4-phenylbutanamide is sourced from PubChem (CID 90578370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).