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

C18H12F3N3O7 — CID 6033656

IUPAC[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H12F3N3O7/c19-18(20,21)12-4-7-14(15(9-12)24(29)30)22-16(25)10-31-17(26)8-3-11-1-5-13(6-2-11)23(27)28/h1-9H,10H2,(H,22,25)/b8-3+
InChIKeyUKERIUZYXLJKFC-FPYGCLRLSA-N
MW439.30 g/mol
LogP3.72
Rot. Bonds7

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

[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 6033656) has the molecular formula C18H12F3N3O7 and a molecular weight of 439.30 g/mol. Its IUPAC name is [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID6033656
Molecular FormulaC18H12F3N3O7
Molecular Weight439.30 g/mol
Exact Mass439.06
IUPAC Name[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H12F3N3O7/c19-18(20,21)12-4-7-14(15(9-12)24(29)30)22-16(25)10-31-17(26)8-3-11-1-5-13(6-2-11)23(27)28/h1-9H,10H2,(H,22,25)/b8-3+
InChIKeyUKERIUZYXLJKFC-FPYGCLRLSA-N
XLogP3.72
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 6033656) is [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is UKERIUZYXLJKFC-FPYGCLRLSA-N. The full InChI is InChI=1S/C18H12F3N3O7/c19-18(20,21)12-4-7-14(15(9-12)24(29)30)22-16(25)10-31-17(26)8-3-11-1-5-13(6-2-11)23(27)28/h1-9H,10H2,(H,22,25)/b8-3+.
What are the key properties of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 439.30 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 6033656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).