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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Related Compounds

ethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate
CID 123461348
2-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 150187140
ethyl 5-(2,3-dihydro-1H-inden-1-ylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate
CID 162219016
ethyl 6-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
CID 118430804
ethyl 5-[(2-fluorophenyl)methylamino]-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate;5-[(2-fluorophenyl)methylamino]-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one
CID 160780162
butane-2,3-diamine;2,3-dimethyl-7-phenylmethoxy-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione;ethyl 4-hydroxy-2-oxo-1-phenylmethoxy-1,8-naphthyridine-3-carboxylate;7-hydroxy-2,3-dimethyl-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione
CID 158089726
ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-5-[(2-methylphenyl)methylamino]-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate;4-methyl-8-phenylmethoxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one
CID 160968510
ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(pyridin-2-ylmethylamino)pyrido[2,3-d]pyrimidine-6-carboxylate
CID 140663987
ethyl 1-ethyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate
CID 54696180
5-anilino-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-anilino-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate
CID 158308776
ethyl 1-acetyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate
CID 54710474
ethyl 5-(benzylamino)-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate
CID 140663990

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).