[2-(4-methylphenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate

C25H22FNO4 — CID 2931835

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
SMILESCc1ccc(C(=O)COC(=O)C(CC(=O)c2ccccc2)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C25H22FNO4/c1-17-7-9-19(10-8-17)24(29)16-31-25(30)22(27-21-13-11-20(26)12-14-21)15-23(28)18-5-3-2-4-6-18/h2-14,22,27H,15-16H2,1H3
InChIKeyZXXRRDXXHFOFNJ-UHFFFAOYSA-N
MW419.45 g/mol
LogP4.61
Rot. Bonds9

About [2-(4-methylphenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate

[2-(4-methylphenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate (PubChem CID 2931835) has the molecular formula C25H22FNO4 and a molecular weight of 419.45 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
PubChem CID2931835
Molecular FormulaC25H22FNO4
Molecular Weight419.45 g/mol
Exact Mass419.15
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
SMILESCc1ccc(C(=O)COC(=O)C(CC(=O)c2ccccc2)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C25H22FNO4/c1-17-7-9-19(10-8-17)24(29)16-31-25(30)22(27-21-13-11-20(26)12-14-21)15-23(28)18-5-3-2-4-6-18/h2-14,22,27H,15-16H2,1H3
InChIKeyZXXRRDXXHFOFNJ-UHFFFAOYSA-N
XLogP4.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate (CID 2931835) is [2-(4-methylphenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate is Cc1ccc(C(=O)COC(=O)C(CC(=O)c2ccccc2)Nc2ccc(F)cc2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate?
The InChIKey is ZXXRRDXXHFOFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO4/c1-17-7-9-19(10-8-17)24(29)16-31-25(30)22(27-21-13-11-20(26)12-14-21)15-23(28)18-5-3-2-4-6-18/h2-14,22,27H,15-16H2,1H3.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate?
[2-(4-methylphenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate has a molecular weight of 419.45 g/mol, XLogP of 4.61, 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] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 2931835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).