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

C37H30F6N2O5 — CID 91395518

IUPACmethyl 4-hydroxy-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate;methyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)c2ccccc2CN1c1ccccc1C(F)(F)F.COC(=O)C1=C(O)c2ccccc2CN1c1ccccc1C(F)(F)F
InChIInChI=1S/C19H16F3NO2.C18H14F3NO3/c1-12-14-8-4-3-7-13(14)11-23(17(12)18(24)25-2)16-10-6-5-9-15(16)19(20,21)22;1-25-17(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/h3-10H,11H2,1-2H3;2-9,23H,10H2,1H3
InChIKeyQDGIALSIVPPBJU-UHFFFAOYSA-N
MW696.64 g/mol
LogP8.75
Rot. Bonds4

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

methyl 4-hydroxy-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate;methyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate (PubChem CID 91395518) has the molecular formula C37H30F6N2O5 and a molecular weight of 696.64 g/mol. Its IUPAC name is methyl 4-hydroxy-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate;methyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate;methyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate
PubChem CID91395518
Molecular FormulaC37H30F6N2O5
Molecular Weight696.64 g/mol
Exact Mass696.21
IUPAC Namemethyl 4-hydroxy-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate;methyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)c2ccccc2CN1c1ccccc1C(F)(F)F.COC(=O)C1=C(O)c2ccccc2CN1c1ccccc1C(F)(F)F
InChIInChI=1S/C19H16F3NO2.C18H14F3NO3/c1-12-14-8-4-3-7-13(14)11-23(17(12)18(24)25-2)16-10-6-5-9-15(16)19(20,21)22;1-25-17(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/h3-10H,11H2,1-2H3;2-9,23H,10H2,1H3
InChIKeyQDGIALSIVPPBJU-UHFFFAOYSA-N
XLogP8.75
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.64
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate;methyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate;methyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate (CID 91395518) is methyl 4-hydroxy-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate;methyl 4-methyl-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;methyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate;methyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate is COC(=O)C1=C(C)c2ccccc2CN1c1ccccc1C(F)(F)F.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;methyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate?
The InChIKey is QDGIALSIVPPBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO2.C18H14F3NO3/c1-12-14-8-4-3-7-13(14)11-23(17(12)18(24)25-2)16-10-6-5-9-15(16)19(20,21)22;1-25-17(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/h3-10H,11H2,1-2H3;2-9,23H,10H2,1H3.
What are the key properties of methyl 4-hydroxy-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate;methyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate?
methyl 4-hydroxy-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate;methyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate has a molecular weight of 696.64 g/mol, XLogP of 8.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate;methyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 91395518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).