phenacyl 4-[[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate

C29H27NO7 — CID 5016828

IUPACphenacyl 4-[[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate
SMILESCc1ccc(C(=O)C(C)OC(=O)CCC(=O)Nc2ccc(C(=O)OCC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C29H27NO7/c1-19-8-10-22(11-9-19)28(34)20(2)37-27(33)17-16-26(32)30-24-14-12-23(13-15-24)29(35)36-18-25(31)21-6-4-3-5-7-21/h3-15,20H,16-18H2,1-2H3,(H,30,32)
InChIKeyVTFTXMVLYUUSLF-UHFFFAOYSA-N
MW501.54 g/mol
LogP4.57
Rot. Bonds11

About phenacyl 4-[[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate

phenacyl 4-[[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate (PubChem CID 5016828) has the molecular formula C29H27NO7 and a molecular weight of 501.54 g/mol. Its IUPAC name is phenacyl 4-[[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate.

Molecular Properties

Compound Namephenacyl 4-[[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate
PubChem CID5016828
Molecular FormulaC29H27NO7
Molecular Weight501.54 g/mol
Exact Mass501.18
IUPAC Namephenacyl 4-[[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate
SMILESCc1ccc(C(=O)C(C)OC(=O)CCC(=O)Nc2ccc(C(=O)OCC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C29H27NO7/c1-19-8-10-22(11-9-19)28(34)20(2)37-27(33)17-16-26(32)30-24-14-12-23(13-15-24)29(35)36-18-25(31)21-6-4-3-5-7-21/h3-15,20H,16-18H2,1-2H3,(H,30,32)
InChIKeyVTFTXMVLYUUSLF-UHFFFAOYSA-N
XLogP4.57
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze phenacyl 4-[[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate with MolForge

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 4-[[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate
CID 98105832
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-[[4-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate
CID 40736197
2-methylpropyl 4-[(4-oxo-4-phenacyloxybutanoyl)amino]benzoate
CID 3112611
(1-oxo-1-phenylpropan-2-yl) 4-[[5-[2-(4-fluorophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 5107360
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-(4-bromoanilino)-4-oxobutanoate
CID 2175918
(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
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(2-phenylacetyl)amino]benzoate
CID 1342655
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate
CID 7971861
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-(4-nitroanilino)-4-oxobutanoate
CID 7182360
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-methylbenzoate
CID 7971864
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate
CID 4083668

Frequently Asked Questions

What is the IUPAC name of phenacyl 4-[[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate?
The IUPAC name of phenacyl 4-[[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate (CID 5016828) is phenacyl 4-[[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate.
What is the SMILES notation for phenacyl 4-[[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate?
The canonical SMILES for phenacyl 4-[[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate is Cc1ccc(C(=O)C(C)OC(=O)CCC(=O)Nc2ccc(C(=O)OCC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of phenacyl 4-[[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate?
The InChIKey is VTFTXMVLYUUSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO7/c1-19-8-10-22(11-9-19)28(34)20(2)37-27(33)17-16-26(32)30-24-14-12-23(13-15-24)29(35)36-18-25(31)21-6-4-3-5-7-21/h3-15,20H,16-18H2,1-2H3,(H,30,32).
What are the key properties of phenacyl 4-[[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate?
phenacyl 4-[[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate has a molecular weight of 501.54 g/mol, XLogP of 4.57, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-[[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate is sourced from PubChem (CID 5016828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).