[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-(3-methylanilino)-4-oxobutanoate

C19H18BrClN2O4 — CID 17261039

IUPAC[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-(3-methylanilino)-4-oxobutanoate
SMILESCc1cccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C19H18BrClN2O4/c1-12-3-2-4-14(9-12)22-17(24)7-8-19(26)27-11-18(25)23-16-6-5-13(20)10-15(16)21/h2-6,9-10H,7-8,11H2,1H3,(H,22,24)(H,23,25)
InChIKeyYJQRYWYYMUNEFA-UHFFFAOYSA-N
MW453.72 g/mol
LogP4.31
Rot. Bonds7

About [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-(3-methylanilino)-4-oxobutanoate

[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-(3-methylanilino)-4-oxobutanoate (PubChem CID 17261039) has the molecular formula C19H18BrClN2O4 and a molecular weight of 453.72 g/mol. Its IUPAC name is [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-(3-methylanilino)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-(3-methylanilino)-4-oxobutanoate
PubChem CID17261039
Molecular FormulaC19H18BrClN2O4
Molecular Weight453.72 g/mol
Exact Mass452.01
IUPAC Name[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-(3-methylanilino)-4-oxobutanoate
SMILESCc1cccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C19H18BrClN2O4/c1-12-3-2-4-14(9-12)22-17(24)7-8-19(26)27-11-18(25)23-16-6-5-13(20)10-15(16)21/h2-6,9-10H,7-8,11H2,1H3,(H,22,24)(H,23,25)
InChIKeyYJQRYWYYMUNEFA-UHFFFAOYSA-N
XLogP4.31
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.72
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate
CID 17261812
[2-(3-methylanilino)-2-oxoethyl] 4-(2-ethylanilino)-4-oxobutanoate
CID 9067637
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-(cyclohexylamino)-4-oxobutanoate
CID 17258306
[2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 7212127
[2-(3-methylanilino)-2-oxoethyl] 4-methylpentanoate
CID 84603861
[2-(3-methylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238266
[2-(3-bromoanilino)-2-oxoethyl] butanoate
CID 2352053
N-[3-(4-bromo-2-chloroanilino)-3-oxopropyl]-3-methylbenzamide
CID 17191558
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-amino-3-methylbenzoate
CID 55481629
[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] 4-oxo-4-[3-(trifluoromethyl)anilino]butanoate
CID 17261392
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate
CID 55469901
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751589

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-(3-methylanilino)-4-oxobutanoate?
The IUPAC name of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-(3-methylanilino)-4-oxobutanoate (CID 17261039) is [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-(3-methylanilino)-4-oxobutanoate.
What is the SMILES notation for [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-(3-methylanilino)-4-oxobutanoate?
The canonical SMILES for [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-(3-methylanilino)-4-oxobutanoate is Cc1cccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2Cl)c1.
What is the InChIKey of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-(3-methylanilino)-4-oxobutanoate?
The InChIKey is YJQRYWYYMUNEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClN2O4/c1-12-3-2-4-14(9-12)22-17(24)7-8-19(26)27-11-18(25)23-16-6-5-13(20)10-15(16)21/h2-6,9-10H,7-8,11H2,1H3,(H,22,24)(H,23,25).
What are the key properties of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-(3-methylanilino)-4-oxobutanoate?
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-(3-methylanilino)-4-oxobutanoate has a molecular weight of 453.72 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-(3-methylanilino)-4-oxobutanoate is sourced from PubChem (CID 17261039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).