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

C17H12F2N2O5 — CID 7812321

IUPAC[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)Nc1c(F)cccc1F
InChIInChI=1S/C17H12F2N2O5/c18-13-5-2-6-14(19)17(13)20-15(22)10-26-16(23)8-7-11-3-1-4-12(9-11)21(24)25/h1-9H,10H2,(H,20,22)/b8-7+
InChIKeyFIGFNOQXGXCJCN-BQYQJAHWSA-N
MW362.29 g/mol
LogP3.07
Rot. Bonds6

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

[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 7812321) has the molecular formula C17H12F2N2O5 and a molecular weight of 362.29 g/mol. Its IUPAC name is [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID7812321
Molecular FormulaC17H12F2N2O5
Molecular Weight362.29 g/mol
Exact Mass362.07
IUPAC Name[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)Nc1c(F)cccc1F
InChIInChI=1S/C17H12F2N2O5/c18-13-5-2-6-14(19)17(13)20-15(22)10-26-16(23)8-7-11-3-1-4-12(9-11)21(24)25/h1-9H,10H2,(H,20,22)/b8-7+
InChIKeyFIGFNOQXGXCJCN-BQYQJAHWSA-N
XLogP3.07
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567953
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567979
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760270
(E)-N-(2,6-difluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 51158974
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 3469398
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 4056547
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 3919410
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567847
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2357355
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2092492
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623700
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 7812321) is [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)Nc1c(F)cccc1F.
What is the InChIKey of [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is FIGFNOQXGXCJCN-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H12F2N2O5/c18-13-5-2-6-14(19)17(13)20-15(22)10-26-16(23)8-7-11-3-1-4-12(9-11)21(24)25/h1-9H,10H2,(H,20,22)/b8-7+.
What are the key properties of [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 362.29 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 7812321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).