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

C24H25F3N2O6S — CID 166856637

IUPACheptyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
SMILESCCCCCCCOC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)c2cccc(S(C)(=O)=O)c2c1=O
InChIInChI=1S/C24H25F3N2O6S/c1-3-4-5-6-7-15-34-23(31)21-22(30)20-18(9-8-10-19(20)36(2,32)33)29(28-21)16-11-13-17(14-12-16)35-24(25,26)27/h8-14H,3-7,15H2,1-2H3
InChIKeyVDJLNDYXWRQTNV-UHFFFAOYSA-N
MW526.53 g/mol
LogP4.82
Rot. Bonds10

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

heptyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate (PubChem CID 166856637) has the molecular formula C24H25F3N2O6S and a molecular weight of 526.53 g/mol. Its IUPAC name is heptyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate.

Molecular Properties

Compound Nameheptyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
PubChem CID166856637
Molecular FormulaC24H25F3N2O6S
Molecular Weight526.53 g/mol
Exact Mass526.14
IUPAC Nameheptyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
SMILESCCCCCCCOC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)c2cccc(S(C)(=O)=O)c2c1=O
InChIInChI=1S/C24H25F3N2O6S/c1-3-4-5-6-7-15-34-23(31)21-22(30)20-18(9-8-10-19(20)36(2,32)33)29(28-21)16-11-13-17(14-12-16)35-24(25,26)27/h8-14H,3-7,15H2,1-2H3
InChIKeyVDJLNDYXWRQTNV-UHFFFAOYSA-N
XLogP4.82
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.53
LogP ≤ 54.82
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

nonyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166856252
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 heptyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate?
The IUPAC name of heptyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate (CID 166856637) is heptyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate.
What is the SMILES notation for heptyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate?
The canonical SMILES for heptyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate is CCCCCCCOC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)c2cccc(S(C)(=O)=O)c2c1=O.
What is the InChIKey of heptyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate?
The InChIKey is VDJLNDYXWRQTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O6S/c1-3-4-5-6-7-15-34-23(31)21-22(30)20-18(9-8-10-19(20)36(2,32)33)29(28-21)16-11-13-17(14-12-16)35-24(25,26)27/h8-14H,3-7,15H2,1-2H3.
What are the key properties of heptyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate?
heptyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate has a molecular weight of 526.53 g/mol, XLogP of 4.82, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate is sourced from PubChem (CID 166856637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).