[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate

C22H23NO3 — CID 7778947

IUPAC[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)O[C@@H](C(=O)Nc1cc(C)ccc1C)c1ccccc1
InChIInChI=1S/C22H23NO3/c1-4-5-7-12-20(24)26-21(18-10-8-6-9-11-18)22(25)23-19-15-16(2)13-14-17(19)3/h4-15,21H,1-3H3,(H,23,25)/b5-4+,12-7+/t21-/m1/s1
InChIKeyRYWJGEKIWDRGPJ-RCZBGFQDSA-N
MW349.43 g/mol
LogP4.66
Rot. Bonds6

About [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate

[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 7778947) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate
PubChem CID7778947
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)O[C@@H](C(=O)Nc1cc(C)ccc1C)c1ccccc1
InChIInChI=1S/C22H23NO3/c1-4-5-7-12-20(24)26-21(18-10-8-6-9-11-18)22(25)23-19-15-16(2)13-14-17(19)3/h4-15,21H,1-3H3,(H,23,25)/b5-4+,12-7+/t21-/m1/s1
InChIKeyRYWJGEKIWDRGPJ-RCZBGFQDSA-N
XLogP4.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2424908
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7860792
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate
CID 2507805
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6242494
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2346573
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537758
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate
CID 16525212
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847973
trans-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 11921020
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791714
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7478355
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate
CID 42967572

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate (CID 7778947) is [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)O[C@@H](C(=O)Nc1cc(C)ccc1C)c1ccccc1.
What is the InChIKey of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is RYWJGEKIWDRGPJ-RCZBGFQDSA-N. The full InChI is InChI=1S/C22H23NO3/c1-4-5-7-12-20(24)26-21(18-10-8-6-9-11-18)22(25)23-19-15-16(2)13-14-17(19)3/h4-15,21H,1-3H3,(H,23,25)/b5-4+,12-7+/t21-/m1/s1.
What are the key properties of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate?
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 349.43 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 7778947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).