[2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate

C17H12Cl3NO3 — CID 6219278

IUPAC[2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1Cl)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C17H12Cl3NO3/c18-12-5-2-1-4-11(12)8-9-16(23)24-10-15(22)21-17-13(19)6-3-7-14(17)20/h1-9H,10H2,(H,21,22)/b9-8+
InChIKeyRGCUFKLSGRLBON-CMDGGOBGSA-N
MW384.65 g/mol
LogP4.84
Rot. Bonds5

About [2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate

[2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate (PubChem CID 6219278) has the molecular formula C17H12Cl3NO3 and a molecular weight of 384.65 g/mol. Its IUPAC name is [2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
PubChem CID6219278
Molecular FormulaC17H12Cl3NO3
Molecular Weight384.65 g/mol
Exact Mass382.99
IUPAC Name[2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1Cl)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C17H12Cl3NO3/c18-12-5-2-1-4-11(12)8-9-16(23)24-10-15(22)21-17-13(19)6-3-7-14(17)20/h1-9H,10H2,(H,21,22)/b9-8+
InChIKeyRGCUFKLSGRLBON-CMDGGOBGSA-N
XLogP4.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.65
LogP ≤ 54.84
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-(naphthalen-2-ylamino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 4130849
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2511947
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 1411585
[2-oxo-2-(propylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2413557
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022343
[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022261
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022288
[2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605177
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786945
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-naphthalen-1-ylprop-2-enoate
CID 1193113
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607705
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 3273099

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate (CID 6219278) is [2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccccc1Cl)Nc1c(Cl)cccc1Cl.
What is the InChIKey of [2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The InChIKey is RGCUFKLSGRLBON-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H12Cl3NO3/c18-12-5-2-1-4-11(12)8-9-16(23)24-10-15(22)21-17-13(19)6-3-7-14(17)20/h1-9H,10H2,(H,21,22)/b9-8+.
What are the key properties of [2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
[2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 384.65 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 6219278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).