[2-(2,5-dichloroanilino)-2-oxoethyl] 4-[4-(4-tert-butylphenoxy)anilino]-4-oxobutanoate

C28H28Cl2N2O5 — CID 17258860

IUPAC[2-(2,5-dichloroanilino)-2-oxoethyl] 4-[4-(4-tert-butylphenoxy)anilino]-4-oxobutanoate
SMILESCC(C)(C)c1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)cc2)cc1
InChIInChI=1S/C28H28Cl2N2O5/c1-28(2,3)18-4-9-21(10-5-18)37-22-11-7-20(8-12-22)31-25(33)14-15-27(35)36-17-26(34)32-24-16-19(29)6-13-23(24)30/h4-13,16H,14-15,17H2,1-3H3,(H,31,33)(H,32,34)
InChIKeyLYGLFPPYDAWKDJ-UHFFFAOYSA-N
MW543.45 g/mol
LogP6.98
Rot. Bonds9

About [2-(2,5-dichloroanilino)-2-oxoethyl] 4-[4-(4-tert-butylphenoxy)anilino]-4-oxobutanoate

[2-(2,5-dichloroanilino)-2-oxoethyl] 4-[4-(4-tert-butylphenoxy)anilino]-4-oxobutanoate (PubChem CID 17258860) has the molecular formula C28H28Cl2N2O5 and a molecular weight of 543.45 g/mol. Its IUPAC name is [2-(2,5-dichloroanilino)-2-oxoethyl] 4-[4-(4-tert-butylphenoxy)anilino]-4-oxobutanoate.

Molecular Properties

Compound Name[2-(2,5-dichloroanilino)-2-oxoethyl] 4-[4-(4-tert-butylphenoxy)anilino]-4-oxobutanoate
PubChem CID17258860
Molecular FormulaC28H28Cl2N2O5
Molecular Weight543.45 g/mol
Exact Mass542.14
IUPAC Name[2-(2,5-dichloroanilino)-2-oxoethyl] 4-[4-(4-tert-butylphenoxy)anilino]-4-oxobutanoate
SMILESCC(C)(C)c1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)cc2)cc1
InChIInChI=1S/C28H28Cl2N2O5/c1-28(2,3)18-4-9-21(10-5-18)37-22-11-7-20(8-12-22)31-25(33)14-15-27(35)36-17-26(34)32-24-16-19(29)6-13-23(24)30/h4-13,16H,14-15,17H2,1-3H3,(H,31,33)(H,32,34)
InChIKeyLYGLFPPYDAWKDJ-UHFFFAOYSA-N
XLogP6.98
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.45
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(2,5-dichloroanilino)-2-oxoethyl] 4-[4-(4-tert-butylphenoxy)anilino]-4-oxobutanoate with MolForge

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Related Compounds

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-chloroanilino)-4-oxobutanoate
CID 17257992
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-(2-chloroanilino)-4-oxobutanoate
CID 17257666
[2-(3-chloroanilino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate
CID 17259148
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-oxopentanoate
CID 8625714
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate
CID 17257741
2-(4-acetamidophenoxy)-N-(2,5-dichlorophenyl)acetamide
CID 7203488
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8946515
[2-(2-chloroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 7856011
[2-(4-bromo-3-chloroanilino)-2-oxoethyl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate
CID 17258014
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 7856014
(2-anilino-2-oxoethyl) 5-[2-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoate
CID 17258688
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate
CID 17259504

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dichloroanilino)-2-oxoethyl] 4-[4-(4-tert-butylphenoxy)anilino]-4-oxobutanoate?
The IUPAC name of [2-(2,5-dichloroanilino)-2-oxoethyl] 4-[4-(4-tert-butylphenoxy)anilino]-4-oxobutanoate (CID 17258860) is [2-(2,5-dichloroanilino)-2-oxoethyl] 4-[4-(4-tert-butylphenoxy)anilino]-4-oxobutanoate.
What is the SMILES notation for [2-(2,5-dichloroanilino)-2-oxoethyl] 4-[4-(4-tert-butylphenoxy)anilino]-4-oxobutanoate?
The canonical SMILES for [2-(2,5-dichloroanilino)-2-oxoethyl] 4-[4-(4-tert-butylphenoxy)anilino]-4-oxobutanoate is CC(C)(C)c1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)cc2)cc1.
What is the InChIKey of [2-(2,5-dichloroanilino)-2-oxoethyl] 4-[4-(4-tert-butylphenoxy)anilino]-4-oxobutanoate?
The InChIKey is LYGLFPPYDAWKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2O5/c1-28(2,3)18-4-9-21(10-5-18)37-22-11-7-20(8-12-22)31-25(33)14-15-27(35)36-17-26(34)32-24-16-19(29)6-13-23(24)30/h4-13,16H,14-15,17H2,1-3H3,(H,31,33)(H,32,34).
What are the key properties of [2-(2,5-dichloroanilino)-2-oxoethyl] 4-[4-(4-tert-butylphenoxy)anilino]-4-oxobutanoate?
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-[4-(4-tert-butylphenoxy)anilino]-4-oxobutanoate has a molecular weight of 543.45 g/mol, XLogP of 6.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dichloroanilino)-2-oxoethyl] 4-[4-(4-tert-butylphenoxy)anilino]-4-oxobutanoate is sourced from PubChem (CID 17258860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).