carbon dioxide;ethyl (2E)-2-[(3-fluoro-4,5-dimethylanilino)methylidene]butanoate

C16H20FNO4 — CID 158515684

IUPACcarbon dioxide;ethyl (2E)-2-[(3-fluoro-4,5-dimethylanilino)methylidene]butanoate
SMILESCCOC(=O)/C(=C/Nc1cc(C)c(C)c(F)c1)CC.O=C=O
InChIInChI=1S/C15H20FNO2.CO2/c1-5-12(15(18)19-6-2)9-17-13-7-10(3)11(4)14(16)8-13;2-1-3/h7-9,17H,5-6H2,1-4H3;/b12-9+;
InChIKeyHLPCNLOKOUFGBS-NBYYMMLRSA-N
MW309.34 g/mol
LogP3.13
Rot. Bonds5

About carbon dioxide;ethyl (2E)-2-[(3-fluoro-4,5-dimethylanilino)methylidene]butanoate

carbon dioxide;ethyl (2E)-2-[(3-fluoro-4,5-dimethylanilino)methylidene]butanoate (PubChem CID 158515684) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is carbon dioxide;ethyl (2E)-2-[(3-fluoro-4,5-dimethylanilino)methylidene]butanoate.

Molecular Properties

Compound Namecarbon dioxide;ethyl (2E)-2-[(3-fluoro-4,5-dimethylanilino)methylidene]butanoate
PubChem CID158515684
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Namecarbon dioxide;ethyl (2E)-2-[(3-fluoro-4,5-dimethylanilino)methylidene]butanoate
SMILESCCOC(=O)/C(=C/Nc1cc(C)c(C)c(F)c1)CC.O=C=O
InChIInChI=1S/C15H20FNO2.CO2/c1-5-12(15(18)19-6-2)9-17-13-7-10(3)11(4)14(16)8-13;2-1-3/h7-9,17H,5-6H2,1-4H3;/b12-9+;
InChIKeyHLPCNLOKOUFGBS-NBYYMMLRSA-N
XLogP3.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;ethyl (2E)-2-[(3-fluoro-4,5-dimethylanilino)methylidene]butanoate?
The IUPAC name of carbon dioxide;ethyl (2E)-2-[(3-fluoro-4,5-dimethylanilino)methylidene]butanoate (CID 158515684) is carbon dioxide;ethyl (2E)-2-[(3-fluoro-4,5-dimethylanilino)methylidene]butanoate.
What is the SMILES notation for carbon dioxide;ethyl (2E)-2-[(3-fluoro-4,5-dimethylanilino)methylidene]butanoate?
The canonical SMILES for carbon dioxide;ethyl (2E)-2-[(3-fluoro-4,5-dimethylanilino)methylidene]butanoate is CCOC(=O)/C(=C/Nc1cc(C)c(C)c(F)c1)CC.O=C=O.
What is the InChIKey of carbon dioxide;ethyl (2E)-2-[(3-fluoro-4,5-dimethylanilino)methylidene]butanoate?
The InChIKey is HLPCNLOKOUFGBS-NBYYMMLRSA-N. The full InChI is InChI=1S/C15H20FNO2.CO2/c1-5-12(15(18)19-6-2)9-17-13-7-10(3)11(4)14(16)8-13;2-1-3/h7-9,17H,5-6H2,1-4H3;/b12-9+;.
What are the key properties of carbon dioxide;ethyl (2E)-2-[(3-fluoro-4,5-dimethylanilino)methylidene]butanoate?
carbon dioxide;ethyl (2E)-2-[(3-fluoro-4,5-dimethylanilino)methylidene]butanoate has a molecular weight of 309.34 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;ethyl (2E)-2-[(3-fluoro-4,5-dimethylanilino)methylidene]butanoate is sourced from PubChem (CID 158515684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).