sodium (E)-2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)prop-1-en-1-olate

C15H11F3NNaO4 — CID 134869628

IUPACsodium (E)-2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)prop-1-en-1-olate
SMILESCCOC(=O)c1cn(/C(C)=C/[O-])c2c(F)c(F)c(F)cc2c1=O.[Na+]
InChIInChI=1S/C15H12F3NO4.Na/c1-3-23-15(22)9-5-19(7(2)6-20)13-8(14(9)21)4-10(16)11(17)12(13)18;/h4-6,20H,3H2,1-2H3;/q;+1/p-1/b7-6+;
InChIKeyKQSXAGDSMVLLQE-UHDJGPCESA-M
MW349.24 g/mol
LogP-1.22
Rot. Bonds3

About sodium (E)-2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)prop-1-en-1-olate

sodium (E)-2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)prop-1-en-1-olate (PubChem CID 134869628) has the molecular formula C15H11F3NNaO4 and a molecular weight of 349.24 g/mol. Its IUPAC name is sodium (E)-2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)prop-1-en-1-olate.

Molecular Properties

Compound Namesodium (E)-2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)prop-1-en-1-olate
PubChem CID134869628
Molecular FormulaC15H11F3NNaO4
Molecular Weight349.24 g/mol
Exact Mass349.05
IUPAC Namesodium (E)-2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)prop-1-en-1-olate
SMILESCCOC(=O)c1cn(/C(C)=C/[O-])c2c(F)c(F)c(F)cc2c1=O.[Na+]
InChIInChI=1S/C15H12F3NO4.Na/c1-3-23-15(22)9-5-19(7(2)6-20)13-8(14(9)21)4-10(16)11(17)12(13)18;/h4-6,20H,3H2,1-2H3;/q;+1/p-1/b7-6+;
InChIKeyKQSXAGDSMVLLQE-UHDJGPCESA-M
XLogP-1.22
TPSA71.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 5-1.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate
CID 141456927
ethyl 1-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10737875
ethyl 1-(3-chloroprop-1-en-2-yl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15094162
ethyl 1-acetamido-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 141213468
ethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15717523
ethyl 6,7,8-trifluoro-1-[hydroxymethyl(methyl)amino]-4-oxoquinoline-3-carboxylate
CID 11067470
ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128
ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 23359023
ethyl 1-[(4-bromophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10765548
ethyl 1-[(3-chlorophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10834539
ethyl 7,8-difluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14),11-pentaene-3-carboxylate
CID 169153087
ethyl 1-cyclopropyl-8-ethenyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 19371459

Frequently Asked Questions

What is the IUPAC name of sodium (E)-2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)prop-1-en-1-olate?
The IUPAC name of sodium (E)-2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)prop-1-en-1-olate (CID 134869628) is sodium (E)-2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)prop-1-en-1-olate.
What is the SMILES notation for sodium (E)-2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)prop-1-en-1-olate?
The canonical SMILES for sodium (E)-2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)prop-1-en-1-olate is CCOC(=O)c1cn(/C(C)=C/[O-])c2c(F)c(F)c(F)cc2c1=O.[Na+].
What is the InChIKey of sodium (E)-2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)prop-1-en-1-olate?
The InChIKey is KQSXAGDSMVLLQE-UHDJGPCESA-M. The full InChI is InChI=1S/C15H12F3NO4.Na/c1-3-23-15(22)9-5-19(7(2)6-20)13-8(14(9)21)4-10(16)11(17)12(13)18;/h4-6,20H,3H2,1-2H3;/q;+1/p-1/b7-6+;.
What are the key properties of sodium (E)-2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)prop-1-en-1-olate?
sodium (E)-2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)prop-1-en-1-olate has a molecular weight of 349.24 g/mol, XLogP of -1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)prop-1-en-1-olate is sourced from PubChem (CID 134869628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).