[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-(3-methylanilino)-4-oxobutanoate

C26H25NO4 — CID 2926066

IUPAC[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-(3-methylanilino)-4-oxobutanoate
SMILESCc1ccc(C(=O)C(OC(=O)CCC(=O)Nc2cccc(C)c2)c2ccccc2)cc1
InChIInChI=1S/C26H25NO4/c1-18-11-13-20(14-12-18)25(30)26(21-8-4-3-5-9-21)31-24(29)16-15-23(28)27-22-10-6-7-19(2)17-22/h3-14,17,26H,15-16H2,1-2H3,(H,27,28)
InChIKeyLOYUTPJWBXIAFB-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.19
Rot. Bonds8

About [2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-(3-methylanilino)-4-oxobutanoate

[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-(3-methylanilino)-4-oxobutanoate (PubChem CID 2926066) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-(3-methylanilino)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-(3-methylanilino)-4-oxobutanoate
PubChem CID2926066
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-(3-methylanilino)-4-oxobutanoate
SMILESCc1ccc(C(=O)C(OC(=O)CCC(=O)Nc2cccc(C)c2)c2ccccc2)cc1
InChIInChI=1S/C26H25NO4/c1-18-11-13-20(14-12-18)25(30)26(21-8-4-3-5-9-21)31-24(29)16-15-23(28)27-22-10-6-7-19(2)17-22/h3-14,17,26H,15-16H2,1-2H3,(H,27,28)
InChIKeyLOYUTPJWBXIAFB-UHFFFAOYSA-N
XLogP5.19
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-(3-methylanilino)-4-oxobutanoate?
The IUPAC name of [2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-(3-methylanilino)-4-oxobutanoate (CID 2926066) is [2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-(3-methylanilino)-4-oxobutanoate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-(3-methylanilino)-4-oxobutanoate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-(3-methylanilino)-4-oxobutanoate is Cc1ccc(C(=O)C(OC(=O)CCC(=O)Nc2cccc(C)c2)c2ccccc2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-(3-methylanilino)-4-oxobutanoate?
The InChIKey is LOYUTPJWBXIAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c1-18-11-13-20(14-12-18)25(30)26(21-8-4-3-5-9-21)31-24(29)16-15-23(28)27-22-10-6-7-19(2)17-22/h3-14,17,26H,15-16H2,1-2H3,(H,27,28).
What are the key properties of [2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-(3-methylanilino)-4-oxobutanoate?
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-(3-methylanilino)-4-oxobutanoate has a molecular weight of 415.49 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-(3-methylanilino)-4-oxobutanoate is sourced from PubChem (CID 2926066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).