[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate

C17H12ClF2NO3 — CID 7787269

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(Cl)c1)Nc1ccc(F)cc1F
InChIInChI=1S/C17H12ClF2NO3/c18-12-3-1-2-11(8-12)4-7-17(23)24-10-16(22)21-15-6-5-13(19)9-14(15)20/h1-9H,10H2,(H,21,22)/b7-4+
InChIKeyZBOCFKLNHUETAG-QPJJXVBHSA-N
MW351.74 g/mol
LogP3.81
Rot. Bonds5

About [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate

[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate (PubChem CID 7787269) has the molecular formula C17H12ClF2NO3 and a molecular weight of 351.74 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
PubChem CID7787269
Molecular FormulaC17H12ClF2NO3
Molecular Weight351.74 g/mol
Exact Mass351.05
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(Cl)c1)Nc1ccc(F)cc1F
InChIInChI=1S/C17H12ClF2NO3/c18-12-3-1-2-11(8-12)4-7-17(23)24-10-16(22)21-15-6-5-13(19)9-14(15)20/h1-9H,10H2,(H,21,22)/b7-4+
InChIKeyZBOCFKLNHUETAG-QPJJXVBHSA-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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Related Compounds

[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874263
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567979
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022343
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-chlorophenyl)prop-2-enoate
CID 4848884
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603922
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 16525508
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970861
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786132
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534364
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516068
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenylprop-2-enoate
CID 4854506
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2630002

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate (CID 7787269) is [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1cccc(Cl)c1)Nc1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The InChIKey is ZBOCFKLNHUETAG-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H12ClF2NO3/c18-12-3-1-2-11(8-12)4-7-17(23)24-10-16(22)21-15-6-5-13(19)9-14(15)20/h1-9H,10H2,(H,21,22)/b7-4+.
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
[2-(2,4-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-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 7787269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).