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

C26H29F3N2O6S — CID 166856252

IUPACnonyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
SMILESCCCCCCCCCOC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)c2cccc(S(C)(=O)=O)c2c1=O
InChIInChI=1S/C26H29F3N2O6S/c1-3-4-5-6-7-8-9-17-36-25(33)23-24(32)22-20(11-10-12-21(22)38(2,34)35)31(30-23)18-13-15-19(16-14-18)37-26(27,28)29/h10-16H,3-9,17H2,1-2H3
InChIKeyQLPLNOWQZMXSFZ-UHFFFAOYSA-N
MW554.59 g/mol
LogP5.60
Rot. Bonds12

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

nonyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate (PubChem CID 166856252) has the molecular formula C26H29F3N2O6S and a molecular weight of 554.59 g/mol. Its IUPAC name is nonyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate.

Molecular Properties

Compound Namenonyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
PubChem CID166856252
Molecular FormulaC26H29F3N2O6S
Molecular Weight554.59 g/mol
Exact Mass554.17
IUPAC Namenonyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
SMILESCCCCCCCCCOC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)c2cccc(S(C)(=O)=O)c2c1=O
InChIInChI=1S/C26H29F3N2O6S/c1-3-4-5-6-7-8-9-17-36-25(33)23-24(32)22-20(11-10-12-21(22)38(2,34)35)31(30-23)18-13-15-19(16-14-18)37-26(27,28)29/h10-16H,3-9,17H2,1-2H3
InChIKeyQLPLNOWQZMXSFZ-UHFFFAOYSA-N
XLogP5.60
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

heptyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166856637
2-chloroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 169015594
2,2-difluoroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166856640
ethyl 4-oxo-5-(2,2,2-trifluoroethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166855777
oxolan-3-yl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166856618
ethyl 7-bromo-5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166855797
methyl 5-acetyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 162356646
1-(4-fluorophenyl)-5-methylsulfonyl-4-oxocinnoline-3-carboxylic acid
CID 175393975
5-methoxy-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylic acid
CID 14678557
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
5-decoxy-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one
CID 22475402

Frequently Asked Questions

What is the IUPAC name of nonyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate?
The IUPAC name of nonyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate (CID 166856252) is nonyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate.
What is the SMILES notation for nonyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate?
The canonical SMILES for nonyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate is CCCCCCCCCOC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)c2cccc(S(C)(=O)=O)c2c1=O.
What is the InChIKey of nonyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate?
The InChIKey is QLPLNOWQZMXSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O6S/c1-3-4-5-6-7-8-9-17-36-25(33)23-24(32)22-20(11-10-12-21(22)38(2,34)35)31(30-23)18-13-15-19(16-14-18)37-26(27,28)29/h10-16H,3-9,17H2,1-2H3.
What are the key properties of nonyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate?
nonyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate has a molecular weight of 554.59 g/mol, XLogP of 5.60, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate is sourced from PubChem (CID 166856252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).