ethyl 6,7-difluoro-4-oxo-1-phenyl-8H-quinolin-8-ide-3-carboxylate;yttrium

C18H11F2NO3Y-2 — CID 58745283

IUPACethyl 6,7-difluoro-4-oxo-1-phenyl-8H-quinolin-8-ide-3-carboxylate;yttrium
SMILESCCOC(=O)c1cn(-c2[c-]cccc2)c2[c-]c(F)c(F)cc2c1=O.[Y]
InChIInChI=1S/C18H11F2NO3.Y/c1-2-24-18(23)13-10-21(11-6-4-3-5-7-11)16-9-15(20)14(19)8-12(16)17(13)22;/h3-6,8,10H,2H2,1H3;/q-2;
InChIKeyVXQKWYHVNFSNIW-UHFFFAOYSA-N
MW416.19 g/mol
LogP3.04
Rot. Bonds3

About ethyl 6,7-difluoro-4-oxo-1-phenyl-8H-quinolin-8-ide-3-carboxylate;yttrium

ethyl 6,7-difluoro-4-oxo-1-phenyl-8H-quinolin-8-ide-3-carboxylate;yttrium (PubChem CID 58745283) has the molecular formula C18H11F2NO3Y-2 and a molecular weight of 416.19 g/mol. Its IUPAC name is ethyl 6,7-difluoro-4-oxo-1-phenyl-8H-quinolin-8-ide-3-carboxylate;yttrium.

Molecular Properties

Compound Nameethyl 6,7-difluoro-4-oxo-1-phenyl-8H-quinolin-8-ide-3-carboxylate;yttrium
PubChem CID58745283
Molecular FormulaC18H11F2NO3Y-2
Molecular Weight416.19 g/mol
Exact Mass415.98
IUPAC Nameethyl 6,7-difluoro-4-oxo-1-phenyl-8H-quinolin-8-ide-3-carboxylate;yttrium
SMILESCCOC(=O)c1cn(-c2[c-]cccc2)c2[c-]c(F)c(F)cc2c1=O.[Y]
InChIInChI=1S/C18H11F2NO3.Y/c1-2-24-18(23)13-10-21(11-6-4-3-5-7-11)16-9-15(20)14(19)8-12(16)17(13)22;/h3-6,8,10H,2H2,1H3;/q-2;
InChIKeyVXQKWYHVNFSNIW-UHFFFAOYSA-N
XLogP3.04
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.19
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-difluoro-4-oxo-1-phenyl-8H-quinolin-8-ide-3-carboxylate;yttrium?
The IUPAC name of ethyl 6,7-difluoro-4-oxo-1-phenyl-8H-quinolin-8-ide-3-carboxylate;yttrium (CID 58745283) is ethyl 6,7-difluoro-4-oxo-1-phenyl-8H-quinolin-8-ide-3-carboxylate;yttrium.
What is the SMILES notation for ethyl 6,7-difluoro-4-oxo-1-phenyl-8H-quinolin-8-ide-3-carboxylate;yttrium?
The canonical SMILES for ethyl 6,7-difluoro-4-oxo-1-phenyl-8H-quinolin-8-ide-3-carboxylate;yttrium is CCOC(=O)c1cn(-c2[c-]cccc2)c2[c-]c(F)c(F)cc2c1=O.[Y].
What is the InChIKey of ethyl 6,7-difluoro-4-oxo-1-phenyl-8H-quinolin-8-ide-3-carboxylate;yttrium?
The InChIKey is VXQKWYHVNFSNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F2NO3.Y/c1-2-24-18(23)13-10-21(11-6-4-3-5-7-11)16-9-15(20)14(19)8-12(16)17(13)22;/h3-6,8,10H,2H2,1H3;/q-2;.
What are the key properties of ethyl 6,7-difluoro-4-oxo-1-phenyl-8H-quinolin-8-ide-3-carboxylate;yttrium?
ethyl 6,7-difluoro-4-oxo-1-phenyl-8H-quinolin-8-ide-3-carboxylate;yttrium has a molecular weight of 416.19 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-difluoro-4-oxo-1-phenyl-8H-quinolin-8-ide-3-carboxylate;yttrium is sourced from PubChem (CID 58745283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).