[2-(2,3-dichloroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate

C20H19Cl2NO4 — CID 7212949

IUPAC[2-(2,3-dichloroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C)c(C(=O)CCC(=O)OCC(=O)Nc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C20H19Cl2NO4/c1-12-6-7-13(2)14(10-12)17(24)8-9-19(26)27-11-18(25)23-16-5-3-4-15(21)20(16)22/h3-7,10H,8-9,11H2,1-2H3,(H,23,25)
InChIKeyBCIPMGDIQBSJQV-UHFFFAOYSA-N
MW408.28 g/mol
LogP4.76
Rot. Bonds7

About [2-(2,3-dichloroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate

[2-(2,3-dichloroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate (PubChem CID 7212949) has the molecular formula C20H19Cl2NO4 and a molecular weight of 408.28 g/mol. Its IUPAC name is [2-(2,3-dichloroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(2,3-dichloroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
PubChem CID7212949
Molecular FormulaC20H19Cl2NO4
Molecular Weight408.28 g/mol
Exact Mass407.07
IUPAC Name[2-(2,3-dichloroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C)c(C(=O)CCC(=O)OCC(=O)Nc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C20H19Cl2NO4/c1-12-6-7-13(2)14(10-12)17(24)8-9-19(26)27-11-18(25)23-16-5-3-4-15(21)20(16)22/h3-7,10H,8-9,11H2,1-2H3,(H,23,25)
InChIKeyBCIPMGDIQBSJQV-UHFFFAOYSA-N
XLogP4.76
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-chloroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212798
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212915
[2-(2-acetylanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7221760
[2-(2-methoxyanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212928
[2-(3-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212445
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128165
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212510
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212577
[2-(2-methylpropylamino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212537
[2-(2,3-dichloroanilino)-2-oxoethyl] 4-(4-acetylanilino)-4-oxobutanoate
CID 17258736
[2-(2,3-dichloroanilino)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
CID 55701724
[2-(cyclopentylamino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212906

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dichloroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The IUPAC name of [2-(2,3-dichloroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate (CID 7212949) is [2-(2,3-dichloroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(2,3-dichloroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The canonical SMILES for [2-(2,3-dichloroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate is Cc1ccc(C)c(C(=O)CCC(=O)OCC(=O)Nc2cccc(Cl)c2Cl)c1.
What is the InChIKey of [2-(2,3-dichloroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The InChIKey is BCIPMGDIQBSJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO4/c1-12-6-7-13(2)14(10-12)17(24)8-9-19(26)27-11-18(25)23-16-5-3-4-15(21)20(16)22/h3-7,10H,8-9,11H2,1-2H3,(H,23,25).
What are the key properties of [2-(2,3-dichloroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
[2-(2,3-dichloroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate has a molecular weight of 408.28 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dichloroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 7212949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).