[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-[(4-tert-butylbenzoyl)amino]acetate

C27H26ClNO4 — CID 4556950

IUPAC[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)OC(C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H26ClNO4/c1-27(2,3)21-13-9-20(10-14-21)26(32)29-17-23(30)33-25(19-11-15-22(28)16-12-19)24(31)18-7-5-4-6-8-18/h4-16,25H,17H2,1-3H3,(H,29,32)
InChIKeyPJWDQAXEIOAEHA-UHFFFAOYSA-N
MW463.96 g/mol
LogP5.53
Rot. Bonds7

About [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-[(4-tert-butylbenzoyl)amino]acetate

[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-[(4-tert-butylbenzoyl)amino]acetate (PubChem CID 4556950) has the molecular formula C27H26ClNO4 and a molecular weight of 463.96 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-[(4-tert-butylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
PubChem CID4556950
Molecular FormulaC27H26ClNO4
Molecular Weight463.96 g/mol
Exact Mass463.16
IUPAC Name[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)OC(C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H26ClNO4/c1-27(2,3)21-13-9-20(10-14-21)26(32)29-17-23(30)33-25(19-11-15-22(28)16-12-19)24(31)18-7-5-4-6-8-18/h4-16,25H,17H2,1-3H3,(H,29,32)
InChIKeyPJWDQAXEIOAEHA-UHFFFAOYSA-N
XLogP5.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.96
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-[(4-tert-butylbenzoyl)amino]acetate with MolForge

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Related Compounds

[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(propanoylamino)acetate
CID 40579917
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(thiophene-2-carbonylamino)acetate
CID 40729463
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7889617
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783210
[(1R)-2-oxo-1,2-diphenylethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884562
[(1S)-2-oxo-1,2-diphenylethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884561
benzhydryl 2-[(4-tert-butylbenzoyl)amino]acetate
CID 3681264
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 41329975
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-benzamidoacetyl)amino]acetate
CID 4661441
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 2427750
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 41330698
(2-oxo-1,2-diphenylethyl) 2-[(3-bromobenzoyl)amino]acetate
CID 42963752

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-[(4-tert-butylbenzoyl)amino]acetate?
The IUPAC name of [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-[(4-tert-butylbenzoyl)amino]acetate (CID 4556950) is [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-[(4-tert-butylbenzoyl)amino]acetate.
What is the SMILES notation for [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-[(4-tert-butylbenzoyl)amino]acetate?
The canonical SMILES for [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-[(4-tert-butylbenzoyl)amino]acetate is CC(C)(C)c1ccc(C(=O)NCC(=O)OC(C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-[(4-tert-butylbenzoyl)amino]acetate?
The InChIKey is PJWDQAXEIOAEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO4/c1-27(2,3)21-13-9-20(10-14-21)26(32)29-17-23(30)33-25(19-11-15-22(28)16-12-19)24(31)18-7-5-4-6-8-18/h4-16,25H,17H2,1-3H3,(H,29,32).
What are the key properties of [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-[(4-tert-butylbenzoyl)amino]acetate?
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-[(4-tert-butylbenzoyl)amino]acetate has a molecular weight of 463.96 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-[(4-tert-butylbenzoyl)amino]acetate is sourced from PubChem (CID 4556950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).