[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate

C16H11F3N2O6 — CID 6164649

IUPAC[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccco1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C16H11F3N2O6/c17-16(18,19)12-8-10(21(24)25)3-5-13(12)20-14(22)9-27-15(23)6-4-11-2-1-7-26-11/h1-8H,9H2,(H,20,22)/b6-4+
InChIKeyXWOVDKCWPKLXIL-GQCTYLIASA-N
MW384.27 g/mol
LogP3.40
Rot. Bonds6

About [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate

[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 6164649) has the molecular formula C16H11F3N2O6 and a molecular weight of 384.27 g/mol. Its IUPAC name is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID6164649
Molecular FormulaC16H11F3N2O6
Molecular Weight384.27 g/mol
Exact Mass384.06
IUPAC Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccco1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C16H11F3N2O6/c17-16(18,19)12-8-10(21(24)25)3-5-13(12)20-14(22)9-27-15(23)6-4-11-2-1-7-26-11/h1-8H,9H2,(H,20,22)/b6-4+
InChIKeyXWOVDKCWPKLXIL-GQCTYLIASA-N
XLogP3.40
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 3469398
[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 4843798
trans-[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8004847
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] propanoate
CID 7851443
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] butanoate
CID 7796971
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-methylpentanoate
CID 7848416
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7395085
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7266172
[2-oxo-2-(2-phenylanilino)ethyl] 3-(furan-2-yl)prop-2-enoate
CID 4604786
N-(furan-2-ylmethyl)-2-[4-nitro-2-(trifluoromethyl)anilino]acetamide
CID 47072285
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55313512
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 35975273

Frequently Asked Questions

What is the IUPAC name of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (CID 6164649) is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccco1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is XWOVDKCWPKLXIL-GQCTYLIASA-N. The full InChI is InChI=1S/C16H11F3N2O6/c17-16(18,19)12-8-10(21(24)25)3-5-13(12)20-14(22)9-27-15(23)6-4-11-2-1-7-26-11/h1-8H,9H2,(H,20,22)/b6-4+.
What are the key properties of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 384.27 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 6164649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).