(2-oxo-1,2-diphenylethyl) 4-(4-methoxyanilino)-4-oxobutanoate

C25H23NO5 — CID 3974418

IUPAC(2-oxo-1,2-diphenylethyl) 4-(4-methoxyanilino)-4-oxobutanoate
SMILESCOc1ccc(NC(=O)CCC(=O)OC(C(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H23NO5/c1-30-21-14-12-20(13-15-21)26-22(27)16-17-23(28)31-25(19-10-6-3-7-11-19)24(29)18-8-4-2-5-9-18/h2-15,25H,16-17H2,1H3,(H,26,27)
InChIKeyJDDPFIMRFNYSGI-UHFFFAOYSA-N
MW417.46 g/mol
LogP4.58
Rot. Bonds9

About (2-oxo-1,2-diphenylethyl) 4-(4-methoxyanilino)-4-oxobutanoate

(2-oxo-1,2-diphenylethyl) 4-(4-methoxyanilino)-4-oxobutanoate (PubChem CID 3974418) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is (2-oxo-1,2-diphenylethyl) 4-(4-methoxyanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(2-oxo-1,2-diphenylethyl) 4-(4-methoxyanilino)-4-oxobutanoate
PubChem CID3974418
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name(2-oxo-1,2-diphenylethyl) 4-(4-methoxyanilino)-4-oxobutanoate
SMILESCOc1ccc(NC(=O)CCC(=O)OC(C(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H23NO5/c1-30-21-14-12-20(13-15-21)26-22(27)16-17-23(28)31-25(19-10-6-3-7-11-19)24(29)18-8-4-2-5-9-18/h2-15,25H,16-17H2,1H3,(H,26,27)
InChIKeyJDDPFIMRFNYSGI-UHFFFAOYSA-N
XLogP4.58
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,2-diphenylethyl) 4-(4-methoxyanilino)-4-oxobutanoate?
The IUPAC name of (2-oxo-1,2-diphenylethyl) 4-(4-methoxyanilino)-4-oxobutanoate (CID 3974418) is (2-oxo-1,2-diphenylethyl) 4-(4-methoxyanilino)-4-oxobutanoate.
What is the SMILES notation for (2-oxo-1,2-diphenylethyl) 4-(4-methoxyanilino)-4-oxobutanoate?
The canonical SMILES for (2-oxo-1,2-diphenylethyl) 4-(4-methoxyanilino)-4-oxobutanoate is COc1ccc(NC(=O)CCC(=O)OC(C(=O)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2-oxo-1,2-diphenylethyl) 4-(4-methoxyanilino)-4-oxobutanoate?
The InChIKey is JDDPFIMRFNYSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5/c1-30-21-14-12-20(13-15-21)26-22(27)16-17-23(28)31-25(19-10-6-3-7-11-19)24(29)18-8-4-2-5-9-18/h2-15,25H,16-17H2,1H3,(H,26,27).
What are the key properties of (2-oxo-1,2-diphenylethyl) 4-(4-methoxyanilino)-4-oxobutanoate?
(2-oxo-1,2-diphenylethyl) 4-(4-methoxyanilino)-4-oxobutanoate has a molecular weight of 417.46 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,2-diphenylethyl) 4-(4-methoxyanilino)-4-oxobutanoate is sourced from PubChem (CID 3974418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).