[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

C25H21F2NO4 — CID 55418905

IUPAC[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1/C=C(/C(=O)OC(C)C(=O)Nc1ccc(F)cc1F)c1ccccc1
InChIInChI=1S/C25H21F2NO4/c1-16(24(29)28-22-13-12-19(26)15-21(22)27)32-25(30)20(17-8-4-3-5-9-17)14-18-10-6-7-11-23(18)31-2/h3-16H,1-2H3,(H,28,29)/b20-14+
InChIKeyHTSHBVAWFHQGAT-XSFVSMFZSA-N
MW437.44 g/mol
LogP5.08
Rot. Bonds7

About [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (PubChem CID 55418905) has the molecular formula C25H21F2NO4 and a molecular weight of 437.44 g/mol. Its IUPAC name is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
PubChem CID55418905
Molecular FormulaC25H21F2NO4
Molecular Weight437.44 g/mol
Exact Mass437.14
IUPAC Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1/C=C(/C(=O)OC(C)C(=O)Nc1ccc(F)cc1F)c1ccccc1
InChIInChI=1S/C25H21F2NO4/c1-16(24(29)28-22-13-12-19(26)15-21(22)27)32-25(30)20(17-8-4-3-5-9-17)14-18-10-6-7-11-23(18)31-2/h3-16H,1-2H3,(H,28,29)/b20-14+
InChIKeyHTSHBVAWFHQGAT-XSFVSMFZSA-N
XLogP5.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.44
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-difluorophenyl)-2-(2-methoxyphenoxy)propanamide
CID 53286451
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2638443
(E)-N'-[2-(2-fluorophenoxy)propanoyl]-3-(2-methoxyphenyl)-2-phenylprop-2-enehydrazide
CID 55534762
N-(2,4-difluorophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 4023340
(2S)-N-(2,4-difluorophenyl)-2-(2-methoxyanilino)propanamide
CID 9274019
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41291578
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738420
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998637
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] benzoate
CID 2516964
N-[1-(2,4-difluoroanilino)-1-oxopropan-2-yl]benzamide
CID 18160924
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8981031
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7844273

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (CID 55418905) is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The canonical SMILES for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is COc1ccccc1/C=C(/C(=O)OC(C)C(=O)Nc1ccc(F)cc1F)c1ccccc1.
What is the InChIKey of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The InChIKey is HTSHBVAWFHQGAT-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H21F2NO4/c1-16(24(29)28-22-13-12-19(26)15-21(22)27)32-25(30)20(17-8-4-3-5-9-17)14-18-10-6-7-11-23(18)31-2/h3-16H,1-2H3,(H,28,29)/b20-14+.
What are the key properties of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate has a molecular weight of 437.44 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 55418905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).