methyl 4-hydroxy-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate

C18H14F3NO3 — CID 54721962

IUPACmethyl 4-hydroxy-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1=C(O)c2ccccc2CN1c1ccccc1C(F)(F)F
InChIInChI=1S/C18H14F3NO3/c1-25-17(24)15-16(23)12-7-3-2-6-11(12)10-22(15)14-9-5-4-8-13(14)18(19,20)21/h2-9,23H,10H2,1H3
InChIKeyPRXBOVOUPATHFO-UHFFFAOYSA-N
MW349.31 g/mol
LogP4.13
Rot. Bonds2

About methyl 4-hydroxy-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate

methyl 4-hydroxy-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate (PubChem CID 54721962) has the molecular formula C18H14F3NO3 and a molecular weight of 349.31 g/mol. Its IUPAC name is methyl 4-hydroxy-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate
PubChem CID54721962
Molecular FormulaC18H14F3NO3
Molecular Weight349.31 g/mol
Exact Mass349.09
IUPAC Namemethyl 4-hydroxy-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1=C(O)c2ccccc2CN1c1ccccc1C(F)(F)F
InChIInChI=1S/C18H14F3NO3/c1-25-17(24)15-16(23)12-7-3-2-6-11(12)10-22(15)14-9-5-4-8-13(14)18(19,20)21/h2-9,23H,10H2,1H3
InChIKeyPRXBOVOUPATHFO-UHFFFAOYSA-N
XLogP4.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzylidene-[(Z)-1-hydroxy-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]-phenylazanium;2,2,2-trifluoroacetate
CID 134925054
methyl 2-[[N-(2-methoxy-2-oxoethyl)-2-(trifluoromethyl)anilino]methyl]benzoate
CID 20667409
methyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate
CID 20667418
methyl 4-hydroxy-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate;methyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate
CID 91395518
ethyl 3-fluoro-4-hydroxy-1,3-diphenyl-2H-pyrrole-5-carboxylate
CID 141035329
tert-butyl 2-benzyl-8-fluoro-4-hydroxy-1H-isoquinoline-3-carboxylate
CID 167494476
tert-butyl 2-benzyl-6-fluoro-4-hydroxy-1-methyl-1H-isoquinoline-3-carboxylate
CID 167494481
tert-butyl 2-benzyl-7-fluoro-4-hydroxy-1-methyl-1H-isoquinoline-3-carboxylate
CID 167494491
tert-butyl 2-benzyl-7,8-difluoro-4-hydroxy-1H-isoquinoline-3-carboxylate
CID 167494498
tert-butyl 2-benzyl-7-fluoro-4-hydroxy-1H-isoquinoline-3-carboxylate
CID 167494546
tert-butyl 2-benzyl-6,8-difluoro-4-hydroxy-1H-isoquinoline-3-carboxylate
CID 167494556
tert-butyl 2-benzyl-6-fluoro-4-hydroxy-1H-isoquinoline-3-carboxylate
CID 167494575

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate (CID 54721962) is methyl 4-hydroxy-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate is COC(=O)C1=C(O)c2ccccc2CN1c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 4-hydroxy-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate?
The InChIKey is PRXBOVOUPATHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO3/c1-25-17(24)15-16(23)12-7-3-2-6-11(12)10-22(15)14-9-5-4-8-13(14)18(19,20)21/h2-9,23H,10H2,1H3.
What are the key properties of methyl 4-hydroxy-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate?
methyl 4-hydroxy-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate has a molecular weight of 349.31 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 54721962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).