methyl 2-[[4,4,4-trifluoro-2-[furan-2-yl(hydroxy)methylidene]-3-oxobutylidene]amino]benzoate

C17H12F3NO5 — CID 135541239

IUPACmethyl 2-[[4,4,4-trifluoro-2-[furan-2-yl(hydroxy)methylidene]-3-oxobutylidene]amino]benzoate
SMILESCOC(=O)c1ccccc1/N=C/C(C(=O)C(F)(F)F)=C(O)c1ccco1
InChIInChI=1S/C17H12F3NO5/c1-25-16(24)10-5-2-3-6-12(10)21-9-11(15(23)17(18,19)20)14(22)13-7-4-8-26-13/h2-9,22H,1H3/b14-11?,21-9+
InChIKeyHRKJIAFRTGYMFW-GEKXLBQWSA-N
MW367.28 g/mol
LogP3.87
Rot. Bonds5

About methyl 2-[[4,4,4-trifluoro-2-[furan-2-yl(hydroxy)methylidene]-3-oxobutylidene]amino]benzoate

methyl 2-[[4,4,4-trifluoro-2-[furan-2-yl(hydroxy)methylidene]-3-oxobutylidene]amino]benzoate (PubChem CID 135541239) has the molecular formula C17H12F3NO5 and a molecular weight of 367.28 g/mol. Its IUPAC name is methyl 2-[[4,4,4-trifluoro-2-[furan-2-yl(hydroxy)methylidene]-3-oxobutylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4,4,4-trifluoro-2-[furan-2-yl(hydroxy)methylidene]-3-oxobutylidene]amino]benzoate
PubChem CID135541239
Molecular FormulaC17H12F3NO5
Molecular Weight367.28 g/mol
Exact Mass367.07
IUPAC Namemethyl 2-[[4,4,4-trifluoro-2-[furan-2-yl(hydroxy)methylidene]-3-oxobutylidene]amino]benzoate
SMILESCOC(=O)c1ccccc1/N=C/C(C(=O)C(F)(F)F)=C(O)c1ccco1
InChIInChI=1S/C17H12F3NO5/c1-25-16(24)10-5-2-3-6-12(10)21-9-11(15(23)17(18,19)20)14(22)13-7-4-8-26-13/h2-9,22H,1H3/b14-11?,21-9+
InChIKeyHRKJIAFRTGYMFW-GEKXLBQWSA-N
XLogP3.87
TPSA89.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4,4,4-trifluoro-2-[furan-2-yl(hydroxy)methylidene]-3-oxobutylidene]amino]benzoate?
The IUPAC name of methyl 2-[[4,4,4-trifluoro-2-[furan-2-yl(hydroxy)methylidene]-3-oxobutylidene]amino]benzoate (CID 135541239) is methyl 2-[[4,4,4-trifluoro-2-[furan-2-yl(hydroxy)methylidene]-3-oxobutylidene]amino]benzoate.
What is the SMILES notation for methyl 2-[[4,4,4-trifluoro-2-[furan-2-yl(hydroxy)methylidene]-3-oxobutylidene]amino]benzoate?
The canonical SMILES for methyl 2-[[4,4,4-trifluoro-2-[furan-2-yl(hydroxy)methylidene]-3-oxobutylidene]amino]benzoate is COC(=O)c1ccccc1/N=C/C(C(=O)C(F)(F)F)=C(O)c1ccco1.
What is the InChIKey of methyl 2-[[4,4,4-trifluoro-2-[furan-2-yl(hydroxy)methylidene]-3-oxobutylidene]amino]benzoate?
The InChIKey is HRKJIAFRTGYMFW-GEKXLBQWSA-N. The full InChI is InChI=1S/C17H12F3NO5/c1-25-16(24)10-5-2-3-6-12(10)21-9-11(15(23)17(18,19)20)14(22)13-7-4-8-26-13/h2-9,22H,1H3/b14-11?,21-9+.
What are the key properties of methyl 2-[[4,4,4-trifluoro-2-[furan-2-yl(hydroxy)methylidene]-3-oxobutylidene]amino]benzoate?
methyl 2-[[4,4,4-trifluoro-2-[furan-2-yl(hydroxy)methylidene]-3-oxobutylidene]amino]benzoate has a molecular weight of 367.28 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4,4,4-trifluoro-2-[furan-2-yl(hydroxy)methylidene]-3-oxobutylidene]amino]benzoate is sourced from PubChem (CID 135541239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).