[2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

C20H19Cl2NO5 — CID 41121049

IUPAC[2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OCC(=O)Nc2c(Cl)cccc2Cl)cc1OC
InChIInChI=1S/C20H19Cl2NO5/c1-3-27-16-9-7-13(11-17(16)26-2)8-10-19(25)28-12-18(24)23-20-14(21)5-4-6-15(20)22/h4-11H,3,12H2,1-2H3,(H,23,24)/b10-8+
InChIKeyVLLHYXZJBIOCAT-CSKARUKUSA-N
MW424.28 g/mol
LogP4.60
Rot. Bonds8

About [2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

[2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 41121049) has the molecular formula C20H19Cl2NO5 and a molecular weight of 424.28 g/mol. Its IUPAC name is [2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
PubChem CID41121049
Molecular FormulaC20H19Cl2NO5
Molecular Weight424.28 g/mol
Exact Mass423.06
IUPAC Name[2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OCC(=O)Nc2c(Cl)cccc2Cl)cc1OC
InChIInChI=1S/C20H19Cl2NO5/c1-3-27-16-9-7-13(11-17(16)26-2)8-10-19(25)28-12-18(24)23-20-14(21)5-4-6-15(20)22/h4-11H,3,12H2,1-2H3,(H,23,24)/b10-8+
InChIKeyVLLHYXZJBIOCAT-CSKARUKUSA-N
XLogP4.60
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654166
[2-(2-chloroanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7791013
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7791005
[2-(2,4-dichloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 18286839
[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7653890
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654147
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 4780132
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253459
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253521
methyl 4-[[2-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 7253648
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7791028
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253682

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (CID 41121049) is [2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C/C(=O)OCC(=O)Nc2c(Cl)cccc2Cl)cc1OC.
What is the InChIKey of [2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is VLLHYXZJBIOCAT-CSKARUKUSA-N. The full InChI is InChI=1S/C20H19Cl2NO5/c1-3-27-16-9-7-13(11-17(16)26-2)8-10-19(25)28-12-18(24)23-20-14(21)5-4-6-15(20)22/h4-11H,3,12H2,1-2H3,(H,23,24)/b10-8+.
What are the key properties of [2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
[2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 424.28 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 41121049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).