[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate

C18H15Cl2NO3 — CID 1189613

IUPAC[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(C=CC(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C18H15Cl2NO3/c1-12-2-4-13(5-3-12)6-9-18(23)24-11-17(22)21-16-10-14(19)7-8-15(16)20/h2-10H,11H2,1H3,(H,21,22)
InChIKeyYRKNYYNGUXJQAP-UHFFFAOYSA-N
MW364.23 g/mol
LogP4.50
Rot. Bonds5

About [2-(2,5-dichloroanilino)-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate

[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate (PubChem CID 1189613) has the molecular formula C18H15Cl2NO3 and a molecular weight of 364.23 g/mol. Its IUPAC name is [2-(2,5-dichloroanilino)-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate
PubChem CID1189613
Molecular FormulaC18H15Cl2NO3
Molecular Weight364.23 g/mol
Exact Mass363.04
IUPAC Name[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(C=CC(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C18H15Cl2NO3/c1-12-2-4-13(5-3-12)6-9-18(23)24-11-17(22)21-16-10-14(19)7-8-15(16)20/h2-10H,11H2,1H3,(H,21,22)
InChIKeyYRKNYYNGUXJQAP-UHFFFAOYSA-N
XLogP4.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 54.50
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-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509224
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868050
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 42967097
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 725006
[2-(2,5-dichloroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519875
[2-[2-[2-(4-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187358
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852497
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 1191670
[2-(2,5-dichloroanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907565
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187346
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874263
dimethyl 5-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 7187390

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dichloroanilino)-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [2-(2,5-dichloroanilino)-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate (CID 1189613) is [2-(2,5-dichloroanilino)-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,5-dichloroanilino)-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-(2,5-dichloroanilino)-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate is Cc1ccc(C=CC(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of [2-(2,5-dichloroanilino)-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate?
The InChIKey is YRKNYYNGUXJQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO3/c1-12-2-4-13(5-3-12)6-9-18(23)24-11-17(22)21-16-10-14(19)7-8-15(16)20/h2-10H,11H2,1H3,(H,21,22).
What are the key properties of [2-(2,5-dichloroanilino)-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate?
[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate has a molecular weight of 364.23 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dichloroanilino)-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 1189613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).