[2-(4-bromo-3-chloroanilino)-2-oxoethyl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate

C26H24BrClN2O5 — CID 17258014

IUPAC[2-(4-bromo-3-chloroanilino)-2-oxoethyl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate
SMILESCc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)cc2)cc1C
InChIInChI=1S/C26H24BrClN2O5/c1-16-3-7-21(13-17(16)2)35-20-8-4-18(5-9-20)29-24(31)11-12-26(33)34-15-25(32)30-19-6-10-22(27)23(28)14-19/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyQKYXDTXGFQLXQK-UHFFFAOYSA-N
MW559.84 g/mol
LogP6.41
Rot. Bonds9

About [2-(4-bromo-3-chloroanilino)-2-oxoethyl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate

[2-(4-bromo-3-chloroanilino)-2-oxoethyl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate (PubChem CID 17258014) has the molecular formula C26H24BrClN2O5 and a molecular weight of 559.84 g/mol. Its IUPAC name is [2-(4-bromo-3-chloroanilino)-2-oxoethyl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-bromo-3-chloroanilino)-2-oxoethyl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate
PubChem CID17258014
Molecular FormulaC26H24BrClN2O5
Molecular Weight559.84 g/mol
Exact Mass558.06
IUPAC Name[2-(4-bromo-3-chloroanilino)-2-oxoethyl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate
SMILESCc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)cc2)cc1C
InChIInChI=1S/C26H24BrClN2O5/c1-16-3-7-21(13-17(16)2)35-20-8-4-18(5-9-20)29-24(31)11-12-26(33)34-15-25(32)30-19-6-10-22(27)23(28)14-19/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyQKYXDTXGFQLXQK-UHFFFAOYSA-N
XLogP6.41
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.84
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,4-dimethylanilino)-4-oxobutanoate
CID 17260934
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate
CID 17258289
[2-(3-chloroanilino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate
CID 17259148
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-[4-(2-chlorophenoxy)anilino]-5-oxopentanoate
CID 17258649
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate
CID 17261812
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-(2-chloroanilino)-4-oxobutanoate
CID 17257666
ethyl 3-(4-bromo-3-chloroanilino)-3-oxopropanoate
CID 134123354
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-[4-(4-tert-butylphenoxy)anilino]-4-oxobutanoate
CID 17258860
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750926
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate
CID 17259504
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8922452
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate
CID 17261729

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-chloroanilino)-2-oxoethyl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate?
The IUPAC name of [2-(4-bromo-3-chloroanilino)-2-oxoethyl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate (CID 17258014) is [2-(4-bromo-3-chloroanilino)-2-oxoethyl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate.
What is the SMILES notation for [2-(4-bromo-3-chloroanilino)-2-oxoethyl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate?
The canonical SMILES for [2-(4-bromo-3-chloroanilino)-2-oxoethyl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate is Cc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)cc2)cc1C.
What is the InChIKey of [2-(4-bromo-3-chloroanilino)-2-oxoethyl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate?
The InChIKey is QKYXDTXGFQLXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrClN2O5/c1-16-3-7-21(13-17(16)2)35-20-8-4-18(5-9-20)29-24(31)11-12-26(33)34-15-25(32)30-19-6-10-22(27)23(28)14-19/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of [2-(4-bromo-3-chloroanilino)-2-oxoethyl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate?
[2-(4-bromo-3-chloroanilino)-2-oxoethyl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate has a molecular weight of 559.84 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-chloroanilino)-2-oxoethyl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate is sourced from PubChem (CID 17258014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).