ethyl 2-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-1,8-naphthyridine-3-carboxylate

C19H15F3N2O7S — CID 86639640

IUPACethyl 2-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2cccnc2n(OCc2ccccc2)c1=O
InChIInChI=1S/C19H15F3N2O7S/c1-2-29-18(26)14-15(31-32(27,28)19(20,21)22)13-9-6-10-23-16(13)24(17(14)25)30-11-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3
InChIKeyCQIDOGLOBPCVAQ-UHFFFAOYSA-N
MW472.40 g/mol
LogP2.43
Rot. Bonds7

About ethyl 2-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-1,8-naphthyridine-3-carboxylate

ethyl 2-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-1,8-naphthyridine-3-carboxylate (PubChem CID 86639640) has the molecular formula C19H15F3N2O7S and a molecular weight of 472.40 g/mol. Its IUPAC name is ethyl 2-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-1,8-naphthyridine-3-carboxylate
PubChem CID86639640
Molecular FormulaC19H15F3N2O7S
Molecular Weight472.40 g/mol
Exact Mass472.06
IUPAC Nameethyl 2-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2cccnc2n(OCc2ccccc2)c1=O
InChIInChI=1S/C19H15F3N2O7S/c1-2-29-18(26)14-15(31-32(27,28)19(20,21)22)13-9-6-10-23-16(13)24(17(14)25)30-11-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3
InChIKeyCQIDOGLOBPCVAQ-UHFFFAOYSA-N
XLogP2.43
TPSA113.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.40
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 2-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-1,8-naphthyridine-3-carboxylate (CID 86639640) is ethyl 2-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 2-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2cccnc2n(OCc2ccccc2)c1=O.
What is the InChIKey of ethyl 2-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-1,8-naphthyridine-3-carboxylate?
The InChIKey is CQIDOGLOBPCVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O7S/c1-2-29-18(26)14-15(31-32(27,28)19(20,21)22)13-9-6-10-23-16(13)24(17(14)25)30-11-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 2-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-1,8-naphthyridine-3-carboxylate?
ethyl 2-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-1,8-naphthyridine-3-carboxylate has a molecular weight of 472.40 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 86639640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).