[2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-[4-(2-chlorophenoxy)anilino]-5-oxopentanoate

C26H24Cl2N2O5 — CID 17258649

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-[4-(2-chlorophenoxy)anilino]-5-oxopentanoate
SMILESCc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)cc1Cl
InChIInChI=1S/C26H24Cl2N2O5/c1-17-9-10-19(15-22(17)28)30-25(32)16-34-26(33)8-4-7-24(31)29-18-11-13-20(14-12-18)35-23-6-3-2-5-21(23)27/h2-3,5-6,9-15H,4,7-8,16H2,1H3,(H,29,31)(H,30,32)
InChIKeyKGWJPZFKAZELEB-UHFFFAOYSA-N
MW515.39 g/mol
LogP6.38
Rot. Bonds10

About [2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-[4-(2-chlorophenoxy)anilino]-5-oxopentanoate

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-[4-(2-chlorophenoxy)anilino]-5-oxopentanoate (PubChem CID 17258649) has the molecular formula C26H24Cl2N2O5 and a molecular weight of 515.39 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-[4-(2-chlorophenoxy)anilino]-5-oxopentanoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-[4-(2-chlorophenoxy)anilino]-5-oxopentanoate
PubChem CID17258649
Molecular FormulaC26H24Cl2N2O5
Molecular Weight515.39 g/mol
Exact Mass514.11
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-[4-(2-chlorophenoxy)anilino]-5-oxopentanoate
SMILESCc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)cc1Cl
InChIInChI=1S/C26H24Cl2N2O5/c1-17-9-10-19(15-22(17)28)30-25(32)16-34-26(33)8-4-7-24(31)29-18-11-13-20(14-12-18)35-23-6-3-2-5-21(23)27/h2-3,5-6,9-15H,4,7-8,16H2,1H3,(H,29,31)(H,30,32)
InChIKeyKGWJPZFKAZELEB-UHFFFAOYSA-N
XLogP6.38
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.39
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methoxyanilino)-2-oxoethyl] 5-(3-chloro-4-methylanilino)-5-oxopentanoate
CID 17261857
[2-(3,4-dichloroanilino)-2-oxoethyl] 5-(4-naphthalen-1-yloxyanilino)-5-oxopentanoate
CID 17260199
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-[4-(2-methoxyphenoxy)anilino]-5-oxopentanoate
CID 17258530
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate
CID 17261729
[2-(2,4-dimethylanilino)-2-oxoethyl] 5-[4-(2-methoxyphenoxy)anilino]-5-oxopentanoate
CID 17388477
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841565
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633182
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 7856028
[2-(4-bromo-3-chloroanilino)-2-oxoethyl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate
CID 17258014
[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate
CID 17260046
N,N'-bis(3-chloro-4-methylphenyl)decanediamide
CID 23010647
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-(2-chloroanilino)-4-oxobutanoate
CID 17257666

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-[4-(2-chlorophenoxy)anilino]-5-oxopentanoate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-[4-(2-chlorophenoxy)anilino]-5-oxopentanoate (CID 17258649) is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-[4-(2-chlorophenoxy)anilino]-5-oxopentanoate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-[4-(2-chlorophenoxy)anilino]-5-oxopentanoate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-[4-(2-chlorophenoxy)anilino]-5-oxopentanoate is Cc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-[4-(2-chlorophenoxy)anilino]-5-oxopentanoate?
The InChIKey is KGWJPZFKAZELEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N2O5/c1-17-9-10-19(15-22(17)28)30-25(32)16-34-26(33)8-4-7-24(31)29-18-11-13-20(14-12-18)35-23-6-3-2-5-21(23)27/h2-3,5-6,9-15H,4,7-8,16H2,1H3,(H,29,31)(H,30,32).
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-[4-(2-chlorophenoxy)anilino]-5-oxopentanoate?
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-[4-(2-chlorophenoxy)anilino]-5-oxopentanoate has a molecular weight of 515.39 g/mol, XLogP of 6.38, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-[4-(2-chlorophenoxy)anilino]-5-oxopentanoate is sourced from PubChem (CID 17258649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).