[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate

C25H20N2O4 — CID 7522056

IUPAC[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2-c2ccccc2C#N)cc1
InChIInChI=1S/C25H20N2O4/c1-16(28)18-11-13-20(14-12-18)27-24(29)17(2)31-25(30)23-10-6-5-9-22(23)21-8-4-3-7-19(21)15-26/h3-14,17H,1-2H3,(H,27,29)/t17-/m0/s1
InChIKeyXEQOFRBUTLSISA-KRWDZBQOSA-N
MW412.45 g/mol
LogP4.61
Rot. Bonds6

About [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate (PubChem CID 7522056) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
PubChem CID7522056
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2-c2ccccc2C#N)cc1
InChIInChI=1S/C25H20N2O4/c1-16(28)18-11-13-20(14-12-18)27-24(29)17(2)31-25(30)23-10-6-5-9-22(23)21-8-4-3-7-19(21)15-26/h3-14,17H,1-2H3,(H,27,29)/t17-/m0/s1
InChIKeyXEQOFRBUTLSISA-KRWDZBQOSA-N
XLogP4.61
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 7522074
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 24686549
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 8701979
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 9309839
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 9309854
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9274527
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908143
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate
CID 2605686
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 7522177
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate
CID 55442333
N-(4-acetamidophenyl)-2-(2-cyanophenyl)benzamide
CID 27843811
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7484464

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate?
The IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate (CID 7522056) is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate.
What is the SMILES notation for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate?
The canonical SMILES for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate is CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2-c2ccccc2C#N)cc1.
What is the InChIKey of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate?
The InChIKey is XEQOFRBUTLSISA-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H20N2O4/c1-16(28)18-11-13-20(14-12-18)27-24(29)17(2)31-25(30)23-10-6-5-9-22(23)21-8-4-3-7-19(21)15-26/h3-14,17H,1-2H3,(H,27,29)/t17-/m0/s1.
What are the key properties of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate?
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate has a molecular weight of 412.45 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate is sourced from PubChem (CID 7522056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).