[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate

C19H19NO4 — CID 7981048

IUPAC[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@@H](C(=O)Nc1cccc(OC)c1)c1ccccc1
InChIInChI=1S/C19H19NO4/c1-3-8-17(21)24-18(14-9-5-4-6-10-14)19(22)20-15-11-7-12-16(13-15)23-2/h3-13,18H,1-2H3,(H,20,22)/b8-3+/t18-/m1/s1
InChIKeyDSDTYDLFNXKMMO-BYVAAYKLSA-N
MW325.36 g/mol
LogP3.49
Rot. Bonds6

About [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate

[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate (PubChem CID 7981048) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate
PubChem CID7981048
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@@H](C(=O)Nc1cccc(OC)c1)c1ccccc1
InChIInChI=1S/C19H19NO4/c1-3-8-17(21)24-18(14-9-5-4-6-10-14)19(22)20-15-11-7-12-16(13-15)23-2/h3-13,18H,1-2H3,(H,20,22)/b8-3+/t18-/m1/s1
InChIKeyDSDTYDLFNXKMMO-BYVAAYKLSA-N
XLogP3.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.49
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

[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-dimethoxybenzoate
CID 2513216
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
CID 2515095
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate
CID 4803163
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-hydroxybenzoate
CID 2624663
2-hydroxy-N-(3-methoxyphenyl)-2-phenylacetamide
CID 82132314
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] cyclobutanecarboxylate
CID 8019081
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenoxy)acetate
CID 2590287
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(2-fluorophenyl)acetate
CID 8661214
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate
CID 2515766
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate
CID 42901130
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2342352
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(2-methoxyphenoxy)acetate
CID 8912825

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate?
The IUPAC name of [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate (CID 7981048) is [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate.
What is the SMILES notation for [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate?
The canonical SMILES for [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate is C/C=C/C(=O)O[C@@H](C(=O)Nc1cccc(OC)c1)c1ccccc1.
What is the InChIKey of [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate?
The InChIKey is DSDTYDLFNXKMMO-BYVAAYKLSA-N. The full InChI is InChI=1S/C19H19NO4/c1-3-8-17(21)24-18(14-9-5-4-6-10-14)19(22)20-15-11-7-12-16(13-15)23-2/h3-13,18H,1-2H3,(H,20,22)/b8-3+/t18-/m1/s1.
What are the key properties of [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate?
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate has a molecular weight of 325.36 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate is sourced from PubChem (CID 7981048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).