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

C18H16ClNO3 — CID 4166731

IUPAC[2-(N-methylanilino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
SMILESCN(C(=O)COC(=O)C=Cc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C18H16ClNO3/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
InChIKeyNBUCLECBGXOOAT-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.56
Rot. Bonds5

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

[2-(N-methylanilino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate (PubChem CID 4166731) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
PubChem CID4166731
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
SMILESCN(C(=O)COC(=O)C=Cc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C18H16ClNO3/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
InChIKeyNBUCLECBGXOOAT-UHFFFAOYSA-N
XLogP3.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.56
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] (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-(N-methylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2549174
[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 9285745
ethyl 5-(2-chlorophenyl)penta-2,4-dienoate
CID 91012118
[2-oxo-2-(propylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2413557
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786893
ethyl 4-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 8022257
(E)-N-butyl-3-(2-chlorophenyl)-N-phenylprop-2-enamide
CID 17256732
[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-(N-methylanilino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate (CID 4166731) is [2-(N-methylanilino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate is CN(C(=O)COC(=O)C=Cc1ccccc1Cl)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate?
The InChIKey is NBUCLECBGXOOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/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.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate?
[2-(N-methylanilino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 329.78 g/mol, XLogP of 3.56, 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] 3-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 4166731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).