[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

C18H16FNO3 — CID 2613142

IUPAC[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESCN(C(=O)COC(=O)/C=C/c1ccccc1F)c1ccccc1
InChIInChI=1S/C18H16FNO3/c1-20(15-8-3-2-4-9-15)17(21)13-23-18(22)12-11-14-7-5-6-10-16(14)19/h2-12H,13H2,1H3/b12-11+
InChIKeyWCPATRUVWBPJNS-VAWYXSNFSA-N
MW313.33 g/mol
LogP3.05
Rot. Bonds5

About [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 2613142) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID2613142
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESCN(C(=O)COC(=O)/C=C/c1ccccc1F)c1ccccc1
InChIInChI=1S/C18H16FNO3/c1-20(15-8-3-2-4-9-15)17(21)13-23-18(22)12-11-14-7-5-6-10-16(14)19/h2-12H,13H2,1H3/b12-11+
InChIKeyWCPATRUVWBPJNS-VAWYXSNFSA-N
XLogP3.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(N-methylanilino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 4166731
[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850796
[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 27775721
[2-(N-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 5023945
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485600
[2-(N-methylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2549174
(2-anilino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613261
benzyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 140721856
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 40613375
methyl 2-[[2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate
CID 46607823
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2603829
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613193

Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (CID 2613142) is [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is CN(C(=O)COC(=O)/C=C/c1ccccc1F)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is WCPATRUVWBPJNS-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H16FNO3/c1-20(15-8-3-2-4-9-15)17(21)13-23-18(22)12-11-14-7-5-6-10-16(14)19/h2-12H,13H2,1H3/b12-11+.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 313.33 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2613142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).