[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

C21H19ClFNO4 — CID 7486141

IUPAC[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C21H19ClFNO4/c1-3-12-27-17-8-4-15(5-9-17)6-11-20(25)28-14(2)21(26)24-19-10-7-16(23)13-18(19)22/h3-11,13-14H,1,12H2,2H3,(H,24,26)/b11-6+/t14-/m0/s1
InChIKeyKEEFEVGCSAFLCY-MUAYPFOZSA-N
MW403.84 g/mol
LogP4.63
Rot. Bonds8

About [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (PubChem CID 7486141) has the molecular formula C21H19ClFNO4 and a molecular weight of 403.84 g/mol. Its IUPAC name is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
PubChem CID7486141
Molecular FormulaC21H19ClFNO4
Molecular Weight403.84 g/mol
Exact Mass403.10
IUPAC Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C21H19ClFNO4/c1-3-12-27-17-8-4-15(5-9-17)6-11-20(25)28-14(2)21(26)24-19-10-7-16(23)13-18(19)22/h3-11,13-14H,1,12H2,2H3,(H,24,26)/b11-6+/t14-/m0/s1
InChIKeyKEEFEVGCSAFLCY-MUAYPFOZSA-N
XLogP4.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852975
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486148
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 42985001
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966022
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486167
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486084
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850668
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 8955180
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 7779075
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736329
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 46684955
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8740445

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (CID 7486141) is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is C=CCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2Cl)cc1.
What is the InChIKey of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The InChIKey is KEEFEVGCSAFLCY-MUAYPFOZSA-N. The full InChI is InChI=1S/C21H19ClFNO4/c1-3-12-27-17-8-4-15(5-9-17)6-11-20(25)28-14(2)21(26)24-19-10-7-16(23)13-18(19)22/h3-11,13-14H,1,12H2,2H3,(H,24,26)/b11-6+/t14-/m0/s1.
What are the key properties of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate has a molecular weight of 403.84 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7486141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).