methyl 5-acetyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate

C19H13F3N2O5 — CID 162356646

IUPACmethyl 5-acetyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)c2cccc(C(C)=O)c2c1=O
InChIInChI=1S/C19H13F3N2O5/c1-10(25)13-4-3-5-14-15(13)17(26)16(18(27)28-2)23-24(14)11-6-8-12(9-7-11)29-19(20,21)22/h3-9H,1-2H3
InChIKeyKBUJQMRLOTUMOD-UHFFFAOYSA-N
MW406.32 g/mol
LogP3.27
Rot. Bonds4

About methyl 5-acetyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate

methyl 5-acetyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate (PubChem CID 162356646) has the molecular formula C19H13F3N2O5 and a molecular weight of 406.32 g/mol. Its IUPAC name is methyl 5-acetyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
PubChem CID162356646
Molecular FormulaC19H13F3N2O5
Molecular Weight406.32 g/mol
Exact Mass406.08
IUPAC Namemethyl 5-acetyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)c2cccc(C(C)=O)c2c1=O
InChIInChI=1S/C19H13F3N2O5/c1-10(25)13-4-3-5-14-15(13)17(26)16(18(27)28-2)23-24(14)11-6-8-12(9-7-11)29-19(20,21)22/h3-9H,1-2H3
InChIKeyKBUJQMRLOTUMOD-UHFFFAOYSA-N
XLogP3.27
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-methoxy-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylic acid
CID 14678557
prop-2-enyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166856241
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
2-chloroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 169015594
ethyl 5-[5-(difluoromethyl)-1,2-oxazol-3-yl]-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 162356699
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
oxolan-3-yl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166856618
5-cyano-1-[4-(1,1-difluoroethoxy)phenyl]-4-oxocinnoline-3-carboxylic acid
CID 170149027
methyl 5-bromo-4-oxo-1-[4-(trifluoromethoxy)phenyl]quinoline-3-carboxylate
CID 169148492
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 methyl 5-acetyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate?
The IUPAC name of methyl 5-acetyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate (CID 162356646) is methyl 5-acetyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate is COC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)c2cccc(C(C)=O)c2c1=O.
What is the InChIKey of methyl 5-acetyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate?
The InChIKey is KBUJQMRLOTUMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O5/c1-10(25)13-4-3-5-14-15(13)17(26)16(18(27)28-2)23-24(14)11-6-8-12(9-7-11)29-19(20,21)22/h3-9H,1-2H3.
What are the key properties of methyl 5-acetyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate?
methyl 5-acetyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate has a molecular weight of 406.32 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate is sourced from PubChem (CID 162356646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).