[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate

C22H24ClNO4 — CID 8579725

IUPAC[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
SMILESCc1cc(C)c(NC(=O)[C@@H](C)OC(=O)CCC(=O)c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C22H24ClNO4/c1-13-11-14(2)21(15(3)12-13)24-22(27)16(4)28-20(26)10-9-19(25)17-5-7-18(23)8-6-17/h5-8,11-12,16H,9-10H2,1-4H3,(H,24,27)/t16-/m1/s1
InChIKeyWGDYIUNILJLETB-MRXNPFEDSA-N
MW401.89 g/mol
LogP4.80
Rot. Bonds7

About [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate

[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate (PubChem CID 8579725) has the molecular formula C22H24ClNO4 and a molecular weight of 401.89 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
PubChem CID8579725
Molecular FormulaC22H24ClNO4
Molecular Weight401.89 g/mol
Exact Mass401.14
IUPAC Name[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
SMILESCc1cc(C)c(NC(=O)[C@@H](C)OC(=O)CCC(=O)c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C22H24ClNO4/c1-13-11-14(2)21(15(3)12-13)24-22(27)16(4)28-20(26)10-9-19(25)17-5-7-18(23)8-6-17/h5-8,11-12,16H,9-10H2,1-4H3,(H,24,27)/t16-/m1/s1
InChIKeyWGDYIUNILJLETB-MRXNPFEDSA-N
XLogP4.80
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate with MolForge

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Related Compounds

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750903
[(2R)-1-anilino-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2521332
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2458958
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750869
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2,4-dichlorophenoxy)acetate
CID 7764705
(2S)-2-(4-chlorophenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 8760048
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55418182
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2521344
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate
CID 7189737
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-propan-2-ylbenzoate
CID 7969319
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579689
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7951655

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate?
The IUPAC name of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate (CID 8579725) is [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate?
The canonical SMILES for [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate is Cc1cc(C)c(NC(=O)[C@@H](C)OC(=O)CCC(=O)c2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate?
The InChIKey is WGDYIUNILJLETB-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24ClNO4/c1-13-11-14(2)21(15(3)12-13)24-22(27)16(4)28-20(26)10-9-19(25)17-5-7-18(23)8-6-17/h5-8,11-12,16H,9-10H2,1-4H3,(H,24,27)/t16-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate?
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate has a molecular weight of 401.89 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate is sourced from PubChem (CID 8579725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).