[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

C21H22FNO3 — CID 7970793

IUPAC[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)/C=C/c1ccccc1F
InChIInChI=1S/C21H22FNO3/c1-3-15-9-7-10-16(4-2)21(15)23-19(24)14-26-20(25)13-12-17-8-5-6-11-18(17)22/h5-13H,3-4,14H2,1-2H3,(H,23,24)/b13-12+
InChIKeyVSENDEMKTGLSDE-OUKQBFOZSA-N
MW355.41 g/mol
LogP4.15
Rot. Bonds7

About [2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 7970793) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is [2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID7970793
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)/C=C/c1ccccc1F
InChIInChI=1S/C21H22FNO3/c1-3-15-9-7-10-16(4-2)21(15)23-19(24)14-26-20(25)13-12-17-8-5-6-11-18(17)22/h5-13H,3-4,14H2,1-2H3,(H,23,24)/b13-12+
InChIKeyVSENDEMKTGLSDE-OUKQBFOZSA-N
XLogP4.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-ethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970069
(2-anilino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613261
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613193
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2603829
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949588
[2-(2,6-diethylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 2618327
[2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973305
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970861
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485659
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970041
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(2-fluorophenyl)prop-2-enoate
CID 126807763
[2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 6219278

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (CID 7970793) is [2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is CCc1cccc(CC)c1NC(=O)COC(=O)/C=C/c1ccccc1F.
What is the InChIKey of [2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is VSENDEMKTGLSDE-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-3-15-9-7-10-16(4-2)21(15)23-19(24)14-26-20(25)13-12-17-8-5-6-11-18(17)22/h5-13H,3-4,14H2,1-2H3,(H,23,24)/b13-12+.
What are the key properties of [2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 355.41 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7970793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).