[2-(3-acetylanilino)-2-oxoethyl] 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate

C21H21ClN2O6 — CID 17260747

IUPAC[2-(3-acetylanilino)-2-oxoethyl] 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate
SMILESCOc1ccc(Cl)cc1NC(=O)CCC(=O)OCC(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C21H21ClN2O6/c1-13(25)14-4-3-5-16(10-14)23-20(27)12-30-21(28)9-8-19(26)24-17-11-15(22)6-7-18(17)29-2/h3-7,10-11H,8-9,12H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyXBZVHMYQFJBYBQ-UHFFFAOYSA-N
MW432.86 g/mol
LogP3.45
Rot. Bonds9

About [2-(3-acetylanilino)-2-oxoethyl] 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate

[2-(3-acetylanilino)-2-oxoethyl] 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate (PubChem CID 17260747) has the molecular formula C21H21ClN2O6 and a molecular weight of 432.86 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate
PubChem CID17260747
Molecular FormulaC21H21ClN2O6
Molecular Weight432.86 g/mol
Exact Mass432.11
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate
SMILESCOc1ccc(Cl)cc1NC(=O)CCC(=O)OCC(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C21H21ClN2O6/c1-13(25)14-4-3-5-16(10-14)23-20(27)12-30-21(28)9-8-19(26)24-17-11-15(22)6-7-18(17)29-2/h3-7,10-11H,8-9,12H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyXBZVHMYQFJBYBQ-UHFFFAOYSA-N
XLogP3.45
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(3-acetylanilino)-2-oxoethyl] 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate with MolForge

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Related Compounds

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-oxopentanoate
CID 8627342
N-(3-acetylphenyl)-3-(5-chloro-2-methoxyanilino)propanamide
CID 47824671
ethyl 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate
CID 9073367
[2-(3-acetylanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7779556
[2-(3-chloroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 2539752
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate
CID 17261210
[2-(3-methoxyanilino)-2-oxoethyl] 4-(4-chloroanilino)-4-oxobutanoate
CID 17257762
N'-(5-chloro-2-methoxyphenyl)butanediamide
CID 94271903
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133179
[2-(4-acetylanilino)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 3279488
N'-(5-chloro-2-methoxyphenyl)-N-(3-methylphenyl)propanediamide
CID 108953026
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7750443

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate (CID 17260747) is [2-(3-acetylanilino)-2-oxoethyl] 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate is COc1ccc(Cl)cc1NC(=O)CCC(=O)OCC(=O)Nc1cccc(C(C)=O)c1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate?
The InChIKey is XBZVHMYQFJBYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O6/c1-13(25)14-4-3-5-16(10-14)23-20(27)12-30-21(28)9-8-19(26)24-17-11-15(22)6-7-18(17)29-2/h3-7,10-11H,8-9,12H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate?
[2-(3-acetylanilino)-2-oxoethyl] 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate has a molecular weight of 432.86 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate is sourced from PubChem (CID 17260747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).