[2-(4-methylphenyl)-2-oxoethyl] 4-[4-(2,5-dimethylphenoxy)anilino]-4-oxobutanoate

C27H27NO5 — CID 3331650

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 4-[4-(2,5-dimethylphenoxy)anilino]-4-oxobutanoate
SMILESCc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(Oc3cc(C)ccc3C)cc2)cc1
InChIInChI=1S/C27H27NO5/c1-18-5-8-21(9-6-18)24(29)17-32-27(31)15-14-26(30)28-22-10-12-23(13-11-22)33-25-16-19(2)4-7-20(25)3/h4-13,16H,14-15,17H2,1-3H3,(H,28,30)
InChIKeyUJWFRNPEYZGUMM-UHFFFAOYSA-N
MW445.52 g/mol
LogP5.55
Rot. Bonds9

About [2-(4-methylphenyl)-2-oxoethyl] 4-[4-(2,5-dimethylphenoxy)anilino]-4-oxobutanoate

[2-(4-methylphenyl)-2-oxoethyl] 4-[4-(2,5-dimethylphenoxy)anilino]-4-oxobutanoate (PubChem CID 3331650) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 4-[4-(2,5-dimethylphenoxy)anilino]-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 4-[4-(2,5-dimethylphenoxy)anilino]-4-oxobutanoate
PubChem CID3331650
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 4-[4-(2,5-dimethylphenoxy)anilino]-4-oxobutanoate
SMILESCc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(Oc3cc(C)ccc3C)cc2)cc1
InChIInChI=1S/C27H27NO5/c1-18-5-8-21(9-6-18)24(29)17-32-27(31)15-14-26(30)28-22-10-12-23(13-11-22)33-25-16-19(2)4-7-20(25)3/h4-13,16H,14-15,17H2,1-3H3,(H,28,30)
InChIKeyUJWFRNPEYZGUMM-UHFFFAOYSA-N
XLogP5.55
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-methylphenyl)-2-oxoethyl] 4-[4-(2,5-dimethylphenoxy)anilino]-4-oxobutanoate with MolForge

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Related Compounds

[2-(3-methoxyphenyl)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate
CID 3850666
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-[4-(5-methyl-2-propan-2-ylphenoxy)anilino]-4-oxobutanoate
CID 17258517
[4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[4-(2,5-dimethylphenoxy)anilino]-4-oxobutanoate
CID 5192141
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobutanoate
CID 4593726
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyanilino)-4-oxobutanoate
CID 2283989
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate
CID 4138289
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate
CID 3827304
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate
CID 17258289
butyl 4-[[4-[2-(4-fluorophenyl)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
CID 4219345
[2-(4-methylphenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate
CID 3638806
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-anilino-4-oxobutanoate
CID 4239483
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate
CID 98105832

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 4-[4-(2,5-dimethylphenoxy)anilino]-4-oxobutanoate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 4-[4-(2,5-dimethylphenoxy)anilino]-4-oxobutanoate (CID 3331650) is [2-(4-methylphenyl)-2-oxoethyl] 4-[4-(2,5-dimethylphenoxy)anilino]-4-oxobutanoate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 4-[4-(2,5-dimethylphenoxy)anilino]-4-oxobutanoate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 4-[4-(2,5-dimethylphenoxy)anilino]-4-oxobutanoate is Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(Oc3cc(C)ccc3C)cc2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 4-[4-(2,5-dimethylphenoxy)anilino]-4-oxobutanoate?
The InChIKey is UJWFRNPEYZGUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5/c1-18-5-8-21(9-6-18)24(29)17-32-27(31)15-14-26(30)28-22-10-12-23(13-11-22)33-25-16-19(2)4-7-20(25)3/h4-13,16H,14-15,17H2,1-3H3,(H,28,30).
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 4-[4-(2,5-dimethylphenoxy)anilino]-4-oxobutanoate?
[2-(4-methylphenyl)-2-oxoethyl] 4-[4-(2,5-dimethylphenoxy)anilino]-4-oxobutanoate has a molecular weight of 445.52 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 4-[4-(2,5-dimethylphenoxy)anilino]-4-oxobutanoate is sourced from PubChem (CID 3331650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).