2-methylpropyl 4-[(4-oxo-4-phenacyloxybutanoyl)amino]benzoate

C23H25NO6 — CID 3112611

IUPAC2-methylpropyl 4-[(4-oxo-4-phenacyloxybutanoyl)amino]benzoate
SMILESCC(C)COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H25NO6/c1-16(2)14-30-23(28)18-8-10-19(11-9-18)24-21(26)12-13-22(27)29-15-20(25)17-6-4-3-5-7-17/h3-11,16H,12-15H2,1-2H3,(H,24,26)
InChIKeyGPAZWBZWVKHKCN-UHFFFAOYSA-N
MW411.45 g/mol
LogP3.64
Rot. Bonds10

About 2-methylpropyl 4-[(4-oxo-4-phenacyloxybutanoyl)amino]benzoate

2-methylpropyl 4-[(4-oxo-4-phenacyloxybutanoyl)amino]benzoate (PubChem CID 3112611) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-methylpropyl 4-[(4-oxo-4-phenacyloxybutanoyl)amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[(4-oxo-4-phenacyloxybutanoyl)amino]benzoate
PubChem CID3112611
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name2-methylpropyl 4-[(4-oxo-4-phenacyloxybutanoyl)amino]benzoate
SMILESCC(C)COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H25NO6/c1-16(2)14-30-23(28)18-8-10-19(11-9-18)24-21(26)12-13-22(27)29-15-20(25)17-6-4-3-5-7-17/h3-11,16H,12-15H2,1-2H3,(H,24,26)
InChIKeyGPAZWBZWVKHKCN-UHFFFAOYSA-N
XLogP3.64
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylpropyl 4-[[4-[2-(2-ethylanilino)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
CID 17087333
2-methylpropyl 4-[[5-oxo-5-[2-oxo-2-(4-phenoxyanilino)ethoxy]pentanoyl]amino]benzoate
CID 17259886
phenacyl 4-[[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate
CID 5016828
2-methylpropyl 4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoate
CID 108795614
2-methylpropyl 3-[[4-[2-(2-benzoylhydrazinyl)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
CID 17259765
phenacyl 4-(4-nitroanilino)-4-oxobutanoate
CID 3818184
(1-oxo-1-phenylpropan-2-yl) 4-[[5-[2-(4-fluorophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 5107360
phenacyl 4-(naphthalen-2-ylamino)-4-oxobutanoate
CID 2268864
(1-oxo-1-phenylpropan-2-yl) 4-[[5-[2-(4-methoxyphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 3365886
(1-oxo-1-phenylpropan-2-yl) 4-[[4-oxo-4-(2-oxo-2-thiophen-2-ylethoxy)butanoyl]amino]benzoate
CID 5104878
2-methylpropyl 4-(octanoylamino)benzoate
CID 3528525
butyl 4-[[4-[2-(4-chlorophenyl)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
CID 2883144

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[(4-oxo-4-phenacyloxybutanoyl)amino]benzoate?
The IUPAC name of 2-methylpropyl 4-[(4-oxo-4-phenacyloxybutanoyl)amino]benzoate (CID 3112611) is 2-methylpropyl 4-[(4-oxo-4-phenacyloxybutanoyl)amino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[(4-oxo-4-phenacyloxybutanoyl)amino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[(4-oxo-4-phenacyloxybutanoyl)amino]benzoate is CC(C)COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)c2ccccc2)cc1.
What is the InChIKey of 2-methylpropyl 4-[(4-oxo-4-phenacyloxybutanoyl)amino]benzoate?
The InChIKey is GPAZWBZWVKHKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c1-16(2)14-30-23(28)18-8-10-19(11-9-18)24-21(26)12-13-22(27)29-15-20(25)17-6-4-3-5-7-17/h3-11,16H,12-15H2,1-2H3,(H,24,26).
What are the key properties of 2-methylpropyl 4-[(4-oxo-4-phenacyloxybutanoyl)amino]benzoate?
2-methylpropyl 4-[(4-oxo-4-phenacyloxybutanoyl)amino]benzoate has a molecular weight of 411.45 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[(4-oxo-4-phenacyloxybutanoyl)amino]benzoate is sourced from PubChem (CID 3112611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).