5-methoxy-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylic acid

C17H11F3N2O5 — CID 14678557

IUPAC5-methoxy-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylic acid
SMILESCOc1cccc2c1c(=O)c(C(=O)O)nn2-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H11F3N2O5/c1-26-12-4-2-3-11-13(12)15(23)14(16(24)25)21-22(11)9-5-7-10(8-6-9)27-17(18,19)20/h2-8H,1H3,(H,24,25)
InChIKeyUSAFQXXATOKVEB-UHFFFAOYSA-N
MW380.28 g/mol
LogP2.99
Rot. Bonds4

About 5-methoxy-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylic acid

5-methoxy-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylic acid (PubChem CID 14678557) has the molecular formula C17H11F3N2O5 and a molecular weight of 380.28 g/mol. Its IUPAC name is 5-methoxy-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylic acid
PubChem CID14678557
Molecular FormulaC17H11F3N2O5
Molecular Weight380.28 g/mol
Exact Mass380.06
IUPAC Name5-methoxy-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylic acid
SMILESCOc1cccc2c1c(=O)c(C(=O)O)nn2-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H11F3N2O5/c1-26-12-4-2-3-11-13(12)15(23)14(16(24)25)21-22(11)9-5-7-10(8-6-9)27-17(18,19)20/h2-8H,1H3,(H,24,25)
InChIKeyUSAFQXXATOKVEB-UHFFFAOYSA-N
XLogP2.99
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-acetyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 162356646
5-cyano-1-[4-(1,1-difluoroethoxy)phenyl]-4-oxocinnoline-3-carboxylic acid
CID 170149027
6-ethyl-5-ethylsulfinyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylic acid
CID 175394024
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
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
1-(4-chlorophenyl)-5-(2-methylpropoxy)-4-oxocinnoline-3-carboxylic acid
CID 10361955
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
ethyl 5-[5-(difluoromethyl)-1,2-oxazol-3-yl]-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 162356699

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylic acid?
The IUPAC name of 5-methoxy-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylic acid (CID 14678557) is 5-methoxy-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylic acid.
What is the SMILES notation for 5-methoxy-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylic acid?
The canonical SMILES for 5-methoxy-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylic acid is COc1cccc2c1c(=O)c(C(=O)O)nn2-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-methoxy-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylic acid?
The InChIKey is USAFQXXATOKVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O5/c1-26-12-4-2-3-11-13(12)15(23)14(16(24)25)21-22(11)9-5-7-10(8-6-9)27-17(18,19)20/h2-8H,1H3,(H,24,25).
What are the key properties of 5-methoxy-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylic acid?
5-methoxy-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylic acid has a molecular weight of 380.28 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylic acid is sourced from PubChem (CID 14678557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).