[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate

C25H21Cl2NO4 — CID 3898341

IUPAC[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate
SMILESCc1ccc(NC(=O)C(OC(=O)CCC(=O)c2ccc(Cl)cc2)c2ccccc2)cc1Cl
InChIInChI=1S/C25H21Cl2NO4/c1-16-7-12-20(15-21(16)27)28-25(31)24(18-5-3-2-4-6-18)32-23(30)14-13-22(29)17-8-10-19(26)11-9-17/h2-12,15,24H,13-14H2,1H3,(H,28,31)
InChIKeyOOCYSILWRSHKDG-UHFFFAOYSA-N
MW470.35 g/mol
LogP6.19
Rot. Bonds8

About [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate

[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate (PubChem CID 3898341) has the molecular formula C25H21Cl2NO4 and a molecular weight of 470.35 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate
PubChem CID3898341
Molecular FormulaC25H21Cl2NO4
Molecular Weight470.35 g/mol
Exact Mass469.08
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate
SMILESCc1ccc(NC(=O)C(OC(=O)CCC(=O)c2ccc(Cl)cc2)c2ccccc2)cc1Cl
InChIInChI=1S/C25H21Cl2NO4/c1-16-7-12-20(15-21(16)27)28-25(31)24(18-5-3-2-4-6-18)32-23(30)14-13-22(29)17-8-10-19(26)11-9-17/h2-12,15,24H,13-14H2,1H3,(H,28,31)
InChIKeyOOCYSILWRSHKDG-UHFFFAOYSA-N
XLogP6.19
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.35
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate with MolForge

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Related Compounds

[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750970
[(2R)-1-anilino-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2521332
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate
CID 2406103
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750903
[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate
CID 2083766
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate
CID 2083767
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 46660160
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(methylsulfinylmethyl)benzoate
CID 55497579
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(3-chloro-4-methylanilino)-4-oxobutanoate
CID 126182659
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2631518
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2458958
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] cyclohexanecarboxylate
CID 3428865

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate (CID 3898341) is [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate is Cc1ccc(NC(=O)C(OC(=O)CCC(=O)c2ccc(Cl)cc2)c2ccccc2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
The InChIKey is OOCYSILWRSHKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2NO4/c1-16-7-12-20(15-21(16)27)28-25(31)24(18-5-3-2-4-6-18)32-23(30)14-13-22(29)17-8-10-19(26)11-9-17/h2-12,15,24H,13-14H2,1H3,(H,28,31).
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate has a molecular weight of 470.35 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate is sourced from PubChem (CID 3898341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).