4-[4-[[2-(2-benzoylphenoxy)acetyl]amino]phenyl]-2,2-dimethylbut-3-ynoic acid

C27H23NO5 — CID 66999408

IUPAC4-[4-[[2-(2-benzoylphenoxy)acetyl]amino]phenyl]-2,2-dimethylbut-3-ynoic acid
SMILESCC(C)(C#Cc1ccc(NC(=O)COc2ccccc2C(=O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C27H23NO5/c1-27(2,26(31)32)17-16-19-12-14-21(15-13-19)28-24(29)18-33-23-11-7-6-10-22(23)25(30)20-8-4-3-5-9-20/h3-15H,18H2,1-2H3,(H,28,29)(H,31,32)
InChIKeyKHCIYISQMUHMRE-UHFFFAOYSA-N
MW441.48 g/mol
LogP4.40
Rot. Bonds7

About 4-[4-[[2-(2-benzoylphenoxy)acetyl]amino]phenyl]-2,2-dimethylbut-3-ynoic acid

4-[4-[[2-(2-benzoylphenoxy)acetyl]amino]phenyl]-2,2-dimethylbut-3-ynoic acid (PubChem CID 66999408) has the molecular formula C27H23NO5 and a molecular weight of 441.48 g/mol. Its IUPAC name is 4-[4-[[2-(2-benzoylphenoxy)acetyl]amino]phenyl]-2,2-dimethylbut-3-ynoic acid.

Molecular Properties

Compound Name4-[4-[[2-(2-benzoylphenoxy)acetyl]amino]phenyl]-2,2-dimethylbut-3-ynoic acid
PubChem CID66999408
Molecular FormulaC27H23NO5
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Name4-[4-[[2-(2-benzoylphenoxy)acetyl]amino]phenyl]-2,2-dimethylbut-3-ynoic acid
SMILESCC(C)(C#Cc1ccc(NC(=O)COc2ccccc2C(=O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C27H23NO5/c1-27(2,26(31)32)17-16-19-12-14-21(15-13-19)28-24(29)18-33-23-11-7-6-10-22(23)25(30)20-8-4-3-5-9-20/h3-15H,18H2,1-2H3,(H,28,29)(H,31,32)
InChIKeyKHCIYISQMUHMRE-UHFFFAOYSA-N
XLogP4.40
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-benzoyl-4-chlorophenoxy)-N-[4-(methylsulfamoyl)phenyl]acetamide
CID 23149116
N-(4-benzoylphenyl)-2-(4-methylphenoxy)acetamide
CID 837401
2-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 24694563
2-(2-acetylphenoxy)-N-(4-phenyldiazenylphenyl)acetamide
CID 165365413
2-[2-(hydrazinecarbonyl)phenoxy]-N-(4-methylphenyl)acetamide
CID 54793411
2-[2-(4-fluoroanilino)-2-oxoethoxy]benzamide
CID 7283884
phenyl-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]methanone
CID 67804020
N-(4-tert-butylphenyl)-2-(2-ethoxyphenoxy)acetamide
CID 7914312
4-[[2-(2-propan-2-ylphenoxy)acetyl]amino]benzoic acid
CID 19165036
2-(2-acetylphenoxy)-N-(4-propan-2-ylphenyl)acetamide
CID 7859306
methyl 2-[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethoxy]benzoate
CID 7764243
N-(4-benzoylphenyl)-2-(2,6-dimethylphenoxy)acetamide
CID 1020136

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(2-benzoylphenoxy)acetyl]amino]phenyl]-2,2-dimethylbut-3-ynoic acid?
The IUPAC name of 4-[4-[[2-(2-benzoylphenoxy)acetyl]amino]phenyl]-2,2-dimethylbut-3-ynoic acid (CID 66999408) is 4-[4-[[2-(2-benzoylphenoxy)acetyl]amino]phenyl]-2,2-dimethylbut-3-ynoic acid.
What is the SMILES notation for 4-[4-[[2-(2-benzoylphenoxy)acetyl]amino]phenyl]-2,2-dimethylbut-3-ynoic acid?
The canonical SMILES for 4-[4-[[2-(2-benzoylphenoxy)acetyl]amino]phenyl]-2,2-dimethylbut-3-ynoic acid is CC(C)(C#Cc1ccc(NC(=O)COc2ccccc2C(=O)c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 4-[4-[[2-(2-benzoylphenoxy)acetyl]amino]phenyl]-2,2-dimethylbut-3-ynoic acid?
The InChIKey is KHCIYISQMUHMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO5/c1-27(2,26(31)32)17-16-19-12-14-21(15-13-19)28-24(29)18-33-23-11-7-6-10-22(23)25(30)20-8-4-3-5-9-20/h3-15H,18H2,1-2H3,(H,28,29)(H,31,32).
What are the key properties of 4-[4-[[2-(2-benzoylphenoxy)acetyl]amino]phenyl]-2,2-dimethylbut-3-ynoic acid?
4-[4-[[2-(2-benzoylphenoxy)acetyl]amino]phenyl]-2,2-dimethylbut-3-ynoic acid has a molecular weight of 441.48 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(2-benzoylphenoxy)acetyl]amino]phenyl]-2,2-dimethylbut-3-ynoic acid is sourced from PubChem (CID 66999408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).