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[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2-methylphenoxy)propanoate

C26H27NO4 — CID 7841684

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2-methylphenoxy)propanoate
SMILESCc1ccc(C)c(NC(=O)[C@@H](OC(=O)CCOc2ccccc2C)c2ccccc2)c1
InChIInChI=1S/C26H27NO4/c1-18-13-14-19(2)22(17-18)27-26(29)25(21-10-5-4-6-11-21)31-24(28)15-16-30-23-12-8-7-9-20(23)3/h4-14,17,25H,15-16H2,1-3H3,(H,27,29)/t25-/m0/s1
InChIKeyQHJIZEWAUSILES-VWLOTQADSA-N
MW417.51 g/mol
LogP5.30
Rot. Bonds8

About [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2-methylphenoxy)propanoate

[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2-methylphenoxy)propanoate (PubChem CID 7841684) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2-methylphenoxy)propanoate.

Molecular Properties

Compound Name[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2-methylphenoxy)propanoate
PubChem CID7841684
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2-methylphenoxy)propanoate
SMILESCc1ccc(C)c(NC(=O)[C@@H](OC(=O)CCOc2ccccc2C)c2ccccc2)c1
InChIInChI=1S/C26H27NO4/c1-18-13-14-19(2)22(17-18)27-26(29)25(21-10-5-4-6-11-21)31-24(28)15-16-30-23-12-8-7-9-20(23)3/h4-14,17,25H,15-16H2,1-3H3,(H,27,29)/t25-/m0/s1
InChIKeyQHJIZEWAUSILES-VWLOTQADSA-N
XLogP5.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2-methylphenoxy)propanoate?
The IUPAC name of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2-methylphenoxy)propanoate (CID 7841684) is [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2-methylphenoxy)propanoate.
What is the SMILES notation for [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2-methylphenoxy)propanoate?
The canonical SMILES for [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2-methylphenoxy)propanoate is Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)CCOc2ccccc2C)c2ccccc2)c1.
What is the InChIKey of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2-methylphenoxy)propanoate?
The InChIKey is QHJIZEWAUSILES-VWLOTQADSA-N. The full InChI is InChI=1S/C26H27NO4/c1-18-13-14-19(2)22(17-18)27-26(29)25(21-10-5-4-6-11-21)31-24(28)15-16-30-23-12-8-7-9-20(23)3/h4-14,17,25H,15-16H2,1-3H3,(H,27,29)/t25-/m0/s1.
What are the key properties of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2-methylphenoxy)propanoate?
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2-methylphenoxy)propanoate has a molecular weight of 417.51 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2-methylphenoxy)propanoate is sourced from PubChem (CID 7841684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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