(1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate

C20H21NO4 — CID 78763934

IUPAC(1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OC(C)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C20H21NO4/c1-3-24-18-12-9-16(10-13-18)11-14-19(22)25-15(2)20(23)21-17-7-5-4-6-8-17/h4-15H,3H2,1-2H3,(H,21,23)/b14-11+
InChIKeyPHMNRSWXDOVFIM-SDNWHVSQSA-N
MW339.39 g/mol
LogP3.67
Rot. Bonds7

About (1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate

(1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 78763934) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID78763934
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OC(C)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C20H21NO4/c1-3-24-18-12-9-16(10-13-18)11-14-19(22)25-15(2)20(23)21-17-7-5-4-6-8-17/h4-15H,3H2,1-2H3,(H,21,23)/b14-11+
InChIKeyPHMNRSWXDOVFIM-SDNWHVSQSA-N
XLogP3.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.67
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

(1-anilino-1-oxopropan-2-yl) 3-(4-chlorophenyl)prop-2-enoate
CID 4092648
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767300
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(4-methylphenyl)prop-2-enoate
CID 3266177
[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892647
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6105321
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 5116580
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001183
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486084
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 42984457
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7853061
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55417563
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 3318249

Frequently Asked Questions

What is the IUPAC name of (1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of (1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate (CID 78763934) is (1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for (1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C/C(=O)OC(C)C(=O)Nc2ccccc2)cc1.
What is the InChIKey of (1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is PHMNRSWXDOVFIM-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H21NO4/c1-3-24-18-12-9-16(10-13-18)11-14-19(22)25-15(2)20(23)21-17-7-5-4-6-8-17/h4-15H,3H2,1-2H3,(H,21,23)/b14-11+.
What are the key properties of (1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate?
(1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 339.39 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 78763934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).