[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(2,6-dichlorophenyl)acetate

C24H21Cl2NO3 — CID 2390740

IUPAC[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(2,6-dichlorophenyl)acetate
SMILESCc1ccc(C)c(NC(=O)[C@@H](OC(=O)Cc2c(Cl)cccc2Cl)c2ccccc2)c1
InChIInChI=1S/C24H21Cl2NO3/c1-15-11-12-16(2)21(13-15)27-24(29)23(17-7-4-3-5-8-17)30-22(28)14-18-19(25)9-6-10-20(18)26/h3-13,23H,14H2,1-2H3,(H,27,29)/t23-/m0/s1
InChIKeyZDHQTYCJGZVSPV-QHCPKHFHSA-N
MW442.34 g/mol
LogP6.08
Rot. Bonds6

About [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(2,6-dichlorophenyl)acetate

[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(2,6-dichlorophenyl)acetate (PubChem CID 2390740) has the molecular formula C24H21Cl2NO3 and a molecular weight of 442.34 g/mol. Its IUPAC name is [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(2,6-dichlorophenyl)acetate.

Molecular Properties

Compound Name[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(2,6-dichlorophenyl)acetate
PubChem CID2390740
Molecular FormulaC24H21Cl2NO3
Molecular Weight442.34 g/mol
Exact Mass441.09
IUPAC Name[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(2,6-dichlorophenyl)acetate
SMILESCc1ccc(C)c(NC(=O)[C@@H](OC(=O)Cc2c(Cl)cccc2Cl)c2ccccc2)c1
InChIInChI=1S/C24H21Cl2NO3/c1-15-11-12-16(2)21(13-15)27-24(29)23(17-7-4-3-5-8-17)30-22(28)14-18-19(25)9-6-10-20(18)26/h3-13,23H,14H2,1-2H3,(H,27,29)/t23-/m0/s1
InChIKeyZDHQTYCJGZVSPV-QHCPKHFHSA-N
XLogP6.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.34
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(2,6-dichlorophenyl)acetate with MolForge

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Related Compounds

[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847973
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(2-methylphenoxy)acetate
CID 7767655
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2-methylphenoxy)propanoate
CID 7841684
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734357
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-fluorobenzoate
CID 42963369
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(pyrimidin-2-ylamino)propanoate
CID 55701259
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2,6-dichlorophenyl)acetate
CID 7767333
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-chloro-2-fluorobenzoate
CID 8620075
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7478355
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537758
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510726
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 45352131

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(2,6-dichlorophenyl)acetate?
The IUPAC name of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(2,6-dichlorophenyl)acetate (CID 2390740) is [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(2,6-dichlorophenyl)acetate.
What is the SMILES notation for [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(2,6-dichlorophenyl)acetate?
The canonical SMILES for [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(2,6-dichlorophenyl)acetate is Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)Cc2c(Cl)cccc2Cl)c2ccccc2)c1.
What is the InChIKey of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(2,6-dichlorophenyl)acetate?
The InChIKey is ZDHQTYCJGZVSPV-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H21Cl2NO3/c1-15-11-12-16(2)21(13-15)27-24(29)23(17-7-4-3-5-8-17)30-22(28)14-18-19(25)9-6-10-20(18)26/h3-13,23H,14H2,1-2H3,(H,27,29)/t23-/m0/s1.
What are the key properties of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(2,6-dichlorophenyl)acetate?
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(2,6-dichlorophenyl)acetate has a molecular weight of 442.34 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(2,6-dichlorophenyl)acetate is sourced from PubChem (CID 2390740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).