ethyl 4-phenyl-5-(trifluoromethoxy)cinnoline-3-carboxylate

C18H13F3N2O3 — CID 175417453

IUPACethyl 4-phenyl-5-(trifluoromethoxy)cinnoline-3-carboxylate
SMILESCCOC(=O)c1nnc2cccc(OC(F)(F)F)c2c1-c1ccccc1
InChIInChI=1S/C18H13F3N2O3/c1-2-25-17(24)16-14(11-7-4-3-5-8-11)15-12(22-23-16)9-6-10-13(15)26-18(19,20)21/h3-10H,2H2,1H3
InChIKeyUVIMKAIAJFIUTQ-UHFFFAOYSA-N
MW362.31 g/mol
LogP4.37
Rot. Bonds4

About ethyl 4-phenyl-5-(trifluoromethoxy)cinnoline-3-carboxylate

ethyl 4-phenyl-5-(trifluoromethoxy)cinnoline-3-carboxylate (PubChem CID 175417453) has the molecular formula C18H13F3N2O3 and a molecular weight of 362.31 g/mol. Its IUPAC name is ethyl 4-phenyl-5-(trifluoromethoxy)cinnoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-5-(trifluoromethoxy)cinnoline-3-carboxylate
PubChem CID175417453
Molecular FormulaC18H13F3N2O3
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC Nameethyl 4-phenyl-5-(trifluoromethoxy)cinnoline-3-carboxylate
SMILESCCOC(=O)c1nnc2cccc(OC(F)(F)F)c2c1-c1ccccc1
InChIInChI=1S/C18H13F3N2O3/c1-2-25-17(24)16-14(11-7-4-3-5-8-11)15-12(22-23-16)9-6-10-13(15)26-18(19,20)21/h3-10H,2H2,1H3
InChIKeyUVIMKAIAJFIUTQ-UHFFFAOYSA-N
XLogP4.37
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(trifluoromethoxy)-1H-indazole-3-carboxylate
CID 133062991
ethyl 1-phenyl-4-(trifluoromethoxy)pyrazole-3-carboxylate
CID 175260189
ethyl 2-methoxy-6-(trifluoromethoxy)benzoate
CID 170997101
ethyl 4-[(2-methylpropan-2-yl)oxy]cinnoline-3-carboxylate
CID 64624967
ethyl 2-methyl-4-phenyl-6-(trifluoromethoxy)quinoline-3-carboxylate
CID 2135923
triethyl 5-methyl-4-phenylpyridine-2,3,6-tricarboxylate
CID 14469073
ethyl 4-amino-3-(fluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 133087391
ethyl 4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylate
CID 64624179
3-ethoxycarbonyl-2-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 169449761
ethyl 4-phenylphthalazine-1-carboxylate
CID 102221733
ethyl 4-amino-8-(trifluoromethoxy)quinoline-3-carboxylate
CID 62188335
ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzoate
CID 134632735

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-5-(trifluoromethoxy)cinnoline-3-carboxylate?
The IUPAC name of ethyl 4-phenyl-5-(trifluoromethoxy)cinnoline-3-carboxylate (CID 175417453) is ethyl 4-phenyl-5-(trifluoromethoxy)cinnoline-3-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-5-(trifluoromethoxy)cinnoline-3-carboxylate?
The canonical SMILES for ethyl 4-phenyl-5-(trifluoromethoxy)cinnoline-3-carboxylate is CCOC(=O)c1nnc2cccc(OC(F)(F)F)c2c1-c1ccccc1.
What is the InChIKey of ethyl 4-phenyl-5-(trifluoromethoxy)cinnoline-3-carboxylate?
The InChIKey is UVIMKAIAJFIUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3/c1-2-25-17(24)16-14(11-7-4-3-5-8-11)15-12(22-23-16)9-6-10-13(15)26-18(19,20)21/h3-10H,2H2,1H3.
What are the key properties of ethyl 4-phenyl-5-(trifluoromethoxy)cinnoline-3-carboxylate?
ethyl 4-phenyl-5-(trifluoromethoxy)cinnoline-3-carboxylate has a molecular weight of 362.31 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-5-(trifluoromethoxy)cinnoline-3-carboxylate is sourced from PubChem (CID 175417453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).