oxolan-3-yl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate

C21H17F3N2O7S — CID 166856618

IUPACoxolan-3-yl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
SMILESCS(=O)(=O)c1cccc2c1c(=O)c(C(=O)OC1CCOC1)nn2-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H17F3N2O7S/c1-34(29,30)16-4-2-3-15-17(16)19(27)18(20(28)32-14-9-10-31-11-14)25-26(15)12-5-7-13(8-6-12)33-21(22,23)24/h2-8,14H,9-11H2,1H3
InChIKeyRJHXCXREEQEVNB-UHFFFAOYSA-N
MW498.44 g/mol
LogP2.63
Rot. Bonds5

About oxolan-3-yl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate

oxolan-3-yl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate (PubChem CID 166856618) has the molecular formula C21H17F3N2O7S and a molecular weight of 498.44 g/mol. Its IUPAC name is oxolan-3-yl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate.

Molecular Properties

Compound Nameoxolan-3-yl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
PubChem CID166856618
Molecular FormulaC21H17F3N2O7S
Molecular Weight498.44 g/mol
Exact Mass498.07
IUPAC Nameoxolan-3-yl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
SMILESCS(=O)(=O)c1cccc2c1c(=O)c(C(=O)OC1CCOC1)nn2-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H17F3N2O7S/c1-34(29,30)16-4-2-3-15-17(16)19(27)18(20(28)32-14-9-10-31-11-14)25-26(15)12-5-7-13(8-6-12)33-21(22,23)24/h2-8,14H,9-11H2,1H3
InChIKeyRJHXCXREEQEVNB-UHFFFAOYSA-N
XLogP2.63
TPSA113.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.44
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2,2-difluoroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166856640
prop-2-enyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166856241
2-chloroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 169015594
heptyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166856637
nonyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166856252
ethyl 4-oxo-5-(2,2,2-trifluoroethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166855777
methyl 5-acetyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 162356646
ethyl 7-bromo-5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166855797
5-methoxy-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylic acid
CID 14678557
5-cyano-1-[4-(1,1-difluoroethoxy)phenyl]-4-oxocinnoline-3-carboxylic acid
CID 170149027
ethyl 5-[5-(difluoromethyl)-1,2-oxazol-3-yl]-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 162356699
6-ethyl-5-ethylsulfinyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylic acid
CID 175394024

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate?
The IUPAC name of oxolan-3-yl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate (CID 166856618) is oxolan-3-yl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate.
What is the SMILES notation for oxolan-3-yl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate?
The canonical SMILES for oxolan-3-yl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate is CS(=O)(=O)c1cccc2c1c(=O)c(C(=O)OC1CCOC1)nn2-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of oxolan-3-yl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate?
The InChIKey is RJHXCXREEQEVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O7S/c1-34(29,30)16-4-2-3-15-17(16)19(27)18(20(28)32-14-9-10-31-11-14)25-26(15)12-5-7-13(8-6-12)33-21(22,23)24/h2-8,14H,9-11H2,1H3.
What are the key properties of oxolan-3-yl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate?
oxolan-3-yl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate has a molecular weight of 498.44 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate is sourced from PubChem (CID 166856618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).