5-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-2-hydroxybenzoic acid

C25H22F3NO8S — CID 59995966

IUPAC5-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-2-hydroxybenzoic acid
SMILESCOc1cc2c(c(OC)c1)C(c1cccc(OC(F)(F)F)c1)N(S(=O)(=O)c1ccc(O)c(C(=O)O)c1)CC2
InChIInChI=1S/C25H22F3NO8S/c1-35-17-10-14-8-9-29(38(33,34)18-6-7-20(30)19(13-18)24(31)32)23(22(14)21(12-17)36-2)15-4-3-5-16(11-15)37-25(26,27)28/h3-7,10-13,23,30H,8-9H2,1-2H3,(H,31,32)
InChIKeyXUJIERKXTBZUCD-UHFFFAOYSA-N
MW553.51 g/mol
LogP4.34
Rot. Bonds7

About 5-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-2-hydroxybenzoic acid

5-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-2-hydroxybenzoic acid (PubChem CID 59995966) has the molecular formula C25H22F3NO8S and a molecular weight of 553.51 g/mol. Its IUPAC name is 5-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-2-hydroxybenzoic acid
PubChem CID59995966
Molecular FormulaC25H22F3NO8S
Molecular Weight553.51 g/mol
Exact Mass553.10
IUPAC Name5-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-2-hydroxybenzoic acid
SMILESCOc1cc2c(c(OC)c1)C(c1cccc(OC(F)(F)F)c1)N(S(=O)(=O)c1ccc(O)c(C(=O)O)c1)CC2
InChIInChI=1S/C25H22F3NO8S/c1-35-17-10-14-8-9-29(38(33,34)18-6-7-20(30)19(13-18)24(31)32)23(22(14)21(12-17)36-2)15-4-3-5-16(11-15)37-25(26,27)28/h3-7,10-13,23,30H,8-9H2,1-2H3,(H,31,32)
InChIKeyXUJIERKXTBZUCD-UHFFFAOYSA-N
XLogP4.34
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.51
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-2-hydroxybenzoic acid (CID 59995966) is 5-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-2-hydroxybenzoic acid is COc1cc2c(c(OC)c1)C(c1cccc(OC(F)(F)F)c1)N(S(=O)(=O)c1ccc(O)c(C(=O)O)c1)CC2.
What is the InChIKey of 5-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-2-hydroxybenzoic acid?
The InChIKey is XUJIERKXTBZUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO8S/c1-35-17-10-14-8-9-29(38(33,34)18-6-7-20(30)19(13-18)24(31)32)23(22(14)21(12-17)36-2)15-4-3-5-16(11-15)37-25(26,27)28/h3-7,10-13,23,30H,8-9H2,1-2H3,(H,31,32).
What are the key properties of 5-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-2-hydroxybenzoic acid?
5-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-2-hydroxybenzoic acid has a molecular weight of 553.51 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 59995966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).