[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate

C20H21NO4 — CID 2507805

IUPAC[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@H](C(=O)Nc1cc(C)ccc1OC)c1ccccc1
InChIInChI=1S/C20H21NO4/c1-4-8-18(22)25-19(15-9-6-5-7-10-15)20(23)21-16-13-14(2)11-12-17(16)24-3/h4-13,19H,1-3H3,(H,21,23)/b8-4+/t19-/m0/s1
InChIKeyNVQUBJZEPXPHOA-AMGQUURNSA-N
MW339.39 g/mol
LogP3.80
Rot. Bonds6

About [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate

[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate (PubChem CID 2507805) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate
PubChem CID2507805
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@H](C(=O)Nc1cc(C)ccc1OC)c1ccccc1
InChIInChI=1S/C20H21NO4/c1-4-8-18(22)25-19(15-9-6-5-7-10-15)20(23)21-16-13-14(2)11-12-17(16)24-3/h4-13,19H,1-3H3,(H,21,23)/b8-4+/t19-/m0/s1
InChIKeyNVQUBJZEPXPHOA-AMGQUURNSA-N
XLogP3.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 16527122
(2R)-2-methoxy-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 883174
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7779757
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate
CID 8015324
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-methylbenzoate
CID 4853970
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate
CID 7778947
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-hydroxy-4-methylbenzoate
CID 42966348
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3,3-dimethylbutanoate
CID 7950653
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-methyl-2-phenylpropanoate
CID 7984559
cis-[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8019572
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-(3-methylphenoxy)acetate
CID 7853368
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate
CID 7722308

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate?
The IUPAC name of [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate (CID 2507805) is [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate.
What is the SMILES notation for [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate?
The canonical SMILES for [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate is C/C=C/C(=O)O[C@H](C(=O)Nc1cc(C)ccc1OC)c1ccccc1.
What is the InChIKey of [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate?
The InChIKey is NVQUBJZEPXPHOA-AMGQUURNSA-N. The full InChI is InChI=1S/C20H21NO4/c1-4-8-18(22)25-19(15-9-6-5-7-10-15)20(23)21-16-13-14(2)11-12-17(16)24-3/h4-13,19H,1-3H3,(H,21,23)/b8-4+/t19-/m0/s1.
What are the key properties of [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate?
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate has a molecular weight of 339.39 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate is sourced from PubChem (CID 2507805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).