4-[(E)-1,4-dimethoxy-1,4-dioxo-3-quinolin-1-ium-1-ylbut-2-en-2-yl]-5-oxo-2H-furan-3-olate

C19H15NO7 — CID 135004687

IUPAC4-[(E)-1,4-dimethoxy-1,4-dioxo-3-quinolin-1-ium-1-ylbut-2-en-2-yl]-5-oxo-2H-furan-3-olate
SMILESCOC(=O)/C(C1=C([O-])COC1=O)=C(\C(=O)OC)[n+]1cccc2ccccc21
InChIInChI=1S/C19H15NO7/c1-25-17(22)15(14-13(21)10-27-18(14)23)16(19(24)26-2)20-9-5-7-11-6-3-4-8-12(11)20/h3-9H,10H2,1-2H3
InChIKeyGNFXRLIYXOPPGF-UHFFFAOYSA-N
MW369.33 g/mol
LogP-0.14
Rot. Bonds4

About 4-[(E)-1,4-dimethoxy-1,4-dioxo-3-quinolin-1-ium-1-ylbut-2-en-2-yl]-5-oxo-2H-furan-3-olate

4-[(E)-1,4-dimethoxy-1,4-dioxo-3-quinolin-1-ium-1-ylbut-2-en-2-yl]-5-oxo-2H-furan-3-olate (PubChem CID 135004687) has the molecular formula C19H15NO7 and a molecular weight of 369.33 g/mol. Its IUPAC name is 4-[(E)-1,4-dimethoxy-1,4-dioxo-3-quinolin-1-ium-1-ylbut-2-en-2-yl]-5-oxo-2H-furan-3-olate.

Molecular Properties

Compound Name4-[(E)-1,4-dimethoxy-1,4-dioxo-3-quinolin-1-ium-1-ylbut-2-en-2-yl]-5-oxo-2H-furan-3-olate
PubChem CID135004687
Molecular FormulaC19H15NO7
Molecular Weight369.33 g/mol
Exact Mass369.08
IUPAC Name4-[(E)-1,4-dimethoxy-1,4-dioxo-3-quinolin-1-ium-1-ylbut-2-en-2-yl]-5-oxo-2H-furan-3-olate
SMILESCOC(=O)/C(C1=C([O-])COC1=O)=C(\C(=O)OC)[n+]1cccc2ccccc21
InChIInChI=1S/C19H15NO7/c1-25-17(22)15(14-13(21)10-27-18(14)23)16(19(24)26-2)20-9-5-7-11-6-3-4-8-12(11)20/h3-9H,10H2,1-2H3
InChIKeyGNFXRLIYXOPPGF-UHFFFAOYSA-N
XLogP-0.14
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1,4-dimethoxy-1,4-dioxo-3-quinolin-1-ium-1-ylbut-2-en-2-yl]-5-oxo-2H-furan-3-olate?
The IUPAC name of 4-[(E)-1,4-dimethoxy-1,4-dioxo-3-quinolin-1-ium-1-ylbut-2-en-2-yl]-5-oxo-2H-furan-3-olate (CID 135004687) is 4-[(E)-1,4-dimethoxy-1,4-dioxo-3-quinolin-1-ium-1-ylbut-2-en-2-yl]-5-oxo-2H-furan-3-olate.
What is the SMILES notation for 4-[(E)-1,4-dimethoxy-1,4-dioxo-3-quinolin-1-ium-1-ylbut-2-en-2-yl]-5-oxo-2H-furan-3-olate?
The canonical SMILES for 4-[(E)-1,4-dimethoxy-1,4-dioxo-3-quinolin-1-ium-1-ylbut-2-en-2-yl]-5-oxo-2H-furan-3-olate is COC(=O)/C(C1=C([O-])COC1=O)=C(\C(=O)OC)[n+]1cccc2ccccc21.
What is the InChIKey of 4-[(E)-1,4-dimethoxy-1,4-dioxo-3-quinolin-1-ium-1-ylbut-2-en-2-yl]-5-oxo-2H-furan-3-olate?
The InChIKey is GNFXRLIYXOPPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO7/c1-25-17(22)15(14-13(21)10-27-18(14)23)16(19(24)26-2)20-9-5-7-11-6-3-4-8-12(11)20/h3-9H,10H2,1-2H3.
What are the key properties of 4-[(E)-1,4-dimethoxy-1,4-dioxo-3-quinolin-1-ium-1-ylbut-2-en-2-yl]-5-oxo-2H-furan-3-olate?
4-[(E)-1,4-dimethoxy-1,4-dioxo-3-quinolin-1-ium-1-ylbut-2-en-2-yl]-5-oxo-2H-furan-3-olate has a molecular weight of 369.33 g/mol, XLogP of -0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1,4-dimethoxy-1,4-dioxo-3-quinolin-1-ium-1-ylbut-2-en-2-yl]-5-oxo-2H-furan-3-olate is sourced from PubChem (CID 135004687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).