ethyl 2-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate

C22H23NO6 — CID 24979171

IUPACethyl 2-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)COC(=O)CCC(=O)c1ccc(C)cc1
InChIInChI=1S/C22H23NO6/c1-3-28-22(27)17-6-4-5-7-18(17)23-20(25)14-29-21(26)13-12-19(24)16-10-8-15(2)9-11-16/h4-11H,3,12-14H2,1-2H3,(H,23,25)
InChIKeyJBOKSAFAUIETSR-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.32
Rot. Bonds9

About ethyl 2-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate

ethyl 2-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate (PubChem CID 24979171) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
PubChem CID24979171
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Nameethyl 2-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)COC(=O)CCC(=O)c1ccc(C)cc1
InChIInChI=1S/C22H23NO6/c1-3-28-22(27)17-6-4-5-7-18(17)23-20(25)14-29-21(26)13-12-19(24)16-10-8-15(2)9-11-16/h4-11H,3,12-14H2,1-2H3,(H,23,25)
InChIKeyJBOKSAFAUIETSR-UHFFFAOYSA-N
XLogP3.32
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[2-(4-methylbenzoyl)oxyacetyl]amino]benzoate
CID 2506632
methyl 2-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
CID 2390831
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55306100
ethyl 2-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzoate
CID 2348289
[2-(2-acetylanilino)-2-oxoethyl] 4-(4-tert-butylphenyl)-4-oxobutanoate
CID 2420330
ethyl 2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]benzoate
CID 19172378
ethyl 2-[[5-(4-fluorophenyl)-5-oxopentanoyl]amino]benzoate
CID 110298164
ethyl 2-[[2-[2-[(4-tert-butylbenzoyl)amino]acetyl]oxyacetyl]amino]benzoate
CID 16533021
[2-(4-methylphenyl)-2-oxoethyl] 2-acetamidobenzoate
CID 955166
ethyl 2-[[2-[2-(3-methylphenyl)acetyl]oxyacetyl]amino]benzoate
CID 71822818
ethyl 2-[[2-[2-[(4-fluorobenzoyl)amino]acetyl]oxyacetyl]amino]benzoate
CID 7878232
ethyl 3-methyl-5-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 55465194

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate (CID 24979171) is ethyl 2-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)COC(=O)CCC(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate?
The InChIKey is JBOKSAFAUIETSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-3-28-22(27)17-6-4-5-7-18(17)23-20(25)14-29-21(26)13-12-19(24)16-10-8-15(2)9-11-16/h4-11H,3,12-14H2,1-2H3,(H,23,25).
What are the key properties of ethyl 2-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate?
ethyl 2-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate has a molecular weight of 397.43 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 24979171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).