[2-(4-fluorophenyl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate

C21H20FNO5 — CID 42903791

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
SMILESCOc1ccc(/C=C/C(=O)NC(C)C(=O)OCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H20FNO5/c1-14(21(26)28-13-19(24)16-6-8-17(22)9-7-16)23-20(25)12-5-15-3-10-18(27-2)11-4-15/h3-12,14H,13H2,1-2H3,(H,23,25)/b12-5+
InChIKeyFHMWMYVYCPYJNH-LFYBBSHMSA-N
MW385.39 g/mol
LogP2.78
Rot. Bonds8

About [2-(4-fluorophenyl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate

[2-(4-fluorophenyl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate (PubChem CID 42903791) has the molecular formula C21H20FNO5 and a molecular weight of 385.39 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
PubChem CID42903791
Molecular FormulaC21H20FNO5
Molecular Weight385.39 g/mol
Exact Mass385.13
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
SMILESCOc1ccc(/C=C/C(=O)NC(C)C(=O)OCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H20FNO5/c1-14(21(26)28-13-19(24)16-6-8-17(22)9-7-16)23-20(25)12-5-15-3-10-18(27-2)11-4-15/h3-12,14H,13H2,1-2H3,(H,23,25)/b12-5+
InChIKeyFHMWMYVYCPYJNH-LFYBBSHMSA-N
XLogP2.78
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55927422
[2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7607597
[2-(3-fluoroanilino)-2-oxoethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55326489
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7607594
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55326763
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55326576
(4-methylphenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7607527
(4-chlorophenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7573559
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 55326556
[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7573583
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7607767
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 9166572

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate (CID 42903791) is [2-(4-fluorophenyl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate is COc1ccc(/C=C/C(=O)NC(C)C(=O)OCC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
The InChIKey is FHMWMYVYCPYJNH-LFYBBSHMSA-N. The full InChI is InChI=1S/C21H20FNO5/c1-14(21(26)28-13-19(24)16-6-8-17(22)9-7-16)23-20(25)12-5-15-3-10-18(27-2)11-4-15/h3-12,14H,13H2,1-2H3,(H,23,25)/b12-5+.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
[2-(4-fluorophenyl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate has a molecular weight of 385.39 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 42903791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).