[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C19H15F3N2O5 — CID 5077651

IUPAC[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCC(OC(=O)C=Cc1cccc(C(F)(F)F)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H15F3N2O5/c1-12(18(26)23-15-6-3-7-16(11-15)24(27)28)29-17(25)9-8-13-4-2-5-14(10-13)19(20,21)22/h2-12H,1H3,(H,23,26)
InChIKeyIGLNQLTUYMGKDB-UHFFFAOYSA-N
MW408.33 g/mol
LogP4.20
Rot. Bonds6

About [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate

[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 5077651) has the molecular formula C19H15F3N2O5 and a molecular weight of 408.33 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID5077651
Molecular FormulaC19H15F3N2O5
Molecular Weight408.33 g/mol
Exact Mass408.09
IUPAC Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCC(OC(=O)C=Cc1cccc(C(F)(F)F)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H15F3N2O5/c1-12(18(26)23-15-6-3-7-16(11-15)24(27)28)29-17(25)9-8-13-4-2-5-14(10-13)19(20,21)22/h2-12H,1H3,(H,23,26)
InChIKeyIGLNQLTUYMGKDB-UHFFFAOYSA-N
XLogP4.20
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 54.20
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'}

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Related Compounds

[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852764
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760472
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 42973898
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-phenylprop-2-enoate
CID 7861007
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 4687686
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760379
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 4056547
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760464
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 7967736
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2586739
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-(furan-2-yl)prop-2-enoate
CID 3462787
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970965

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 5077651) is [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate is CC(OC(=O)C=Cc1cccc(C(F)(F)F)c1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is IGLNQLTUYMGKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O5/c1-12(18(26)23-15-6-3-7-16(11-15)24(27)28)29-17(25)9-8-13-4-2-5-14(10-13)19(20,21)22/h2-12H,1H3,(H,23,26).
What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 408.33 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 5077651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).