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

C17H12ClF2NO3 — CID 2343290

IUPAC[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(Cl)c1)Nc1c(F)cccc1F
InChIInChI=1S/C17H12ClF2NO3/c18-12-4-1-3-11(9-12)7-8-16(23)24-10-15(22)21-17-13(19)5-2-6-14(17)20/h1-9H,10H2,(H,21,22)/b8-7+
InChIKeyZMKMVQDWDXAFEK-BQYQJAHWSA-N
MW351.74 g/mol
LogP3.81
Rot. Bonds5

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

[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate (PubChem CID 2343290) has the molecular formula C17H12ClF2NO3 and a molecular weight of 351.74 g/mol. Its IUPAC name is [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
PubChem CID2343290
Molecular FormulaC17H12ClF2NO3
Molecular Weight351.74 g/mol
Exact Mass351.05
IUPAC Name[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(Cl)c1)Nc1c(F)cccc1F
InChIInChI=1S/C17H12ClF2NO3/c18-12-4-1-3-11(9-12)7-8-16(23)24-10-15(22)21-17-13(19)5-2-6-14(17)20/h1-9H,10H2,(H,21,22)/b8-7+
InChIKeyZMKMVQDWDXAFEK-BQYQJAHWSA-N
XLogP3.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.74
LogP ≤ 53.81
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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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate (CID 2343290) is [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1cccc(Cl)c1)Nc1c(F)cccc1F.
What is the InChIKey of [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The InChIKey is ZMKMVQDWDXAFEK-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H12ClF2NO3/c18-12-4-1-3-11(9-12)7-8-16(23)24-10-15(22)21-17-13(19)5-2-6-14(17)20/h1-9H,10H2,(H,21,22)/b8-7+.
What are the key properties of [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate has a molecular weight of 351.74 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 2343290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).