[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate

C18H15ClFNO3 — CID 27775721

IUPAC[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
SMILESCN(C(=O)COC(=O)/C=C/c1c(F)cccc1Cl)c1ccccc1
InChIInChI=1S/C18H15ClFNO3/c1-21(13-6-3-2-4-7-13)17(22)12-24-18(23)11-10-14-15(19)8-5-9-16(14)20/h2-11H,12H2,1H3/b11-10+
InChIKeyNCSKQZUCRABILY-ZHACJKMWSA-N
MW347.77 g/mol
LogP3.70
Rot. Bonds5

About [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate

[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate (PubChem CID 27775721) has the molecular formula C18H15ClFNO3 and a molecular weight of 347.77 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
PubChem CID27775721
Molecular FormulaC18H15ClFNO3
Molecular Weight347.77 g/mol
Exact Mass347.07
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
SMILESCN(C(=O)COC(=O)/C=C/c1c(F)cccc1Cl)c1ccccc1
InChIInChI=1S/C18H15ClFNO3/c1-21(13-6-3-2-4-7-13)17(22)12-24-18(23)11-10-14-15(19)8-5-9-16(14)20/h2-11H,12H2,1H3/b11-10+
InChIKeyNCSKQZUCRABILY-ZHACJKMWSA-N
XLogP3.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.77
LogP ≤ 53.70
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] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613142
[2-(N-methylanilino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 4166731
ethyl 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 67314943
(E)-3-(2-chloro-6-fluorophenyl)-N'-methyl-N'-phenylprop-2-enehydrazide
CID 9480207
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736333
[2-(2-ethoxyanilino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7709550
[2-(N-methylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2549174
[2-(N-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 5023945
[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850796
[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 5061427
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736484
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736387

Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate (CID 27775721) is [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate is CN(C(=O)COC(=O)/C=C/c1c(F)cccc1Cl)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The InChIKey is NCSKQZUCRABILY-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H15ClFNO3/c1-21(13-6-3-2-4-7-13)17(22)12-24-18(23)11-10-14-15(19)8-5-9-16(14)20/h2-11H,12H2,1H3/b11-10+.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate has a molecular weight of 347.77 g/mol, XLogP of 3.70, 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-chloro-6-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 27775721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).