2-O-benzyl 3-O-methyl 3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate

C20H18F3NO4 — CID 135013589

IUPAC2-O-benzyl 3-O-methyl 3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate
SMILESCOC(=O)C1(C(F)(F)F)Cc2ccccc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H18F3NO4/c1-27-17(25)19(20(21,22)23)11-15-9-5-6-10-16(15)12-24(19)18(26)28-13-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3
InChIKeyIULZDHMQJKPSFA-UHFFFAOYSA-N
MW393.36 g/mol
LogP3.86
Rot. Bonds3

About 2-O-benzyl 3-O-methyl 3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate

2-O-benzyl 3-O-methyl 3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate (PubChem CID 135013589) has the molecular formula C20H18F3NO4 and a molecular weight of 393.36 g/mol. Its IUPAC name is 2-O-benzyl 3-O-methyl 3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 3-O-methyl 3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate
PubChem CID135013589
Molecular FormulaC20H18F3NO4
Molecular Weight393.36 g/mol
Exact Mass393.12
IUPAC Name2-O-benzyl 3-O-methyl 3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate
SMILESCOC(=O)C1(C(F)(F)F)Cc2ccccc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H18F3NO4/c1-27-17(25)19(20(21,22)23)11-15-9-5-6-10-16(15)12-24(19)18(26)28-13-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3
InChIKeyIULZDHMQJKPSFA-UHFFFAOYSA-N
XLogP3.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 3-O-methyl 3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate?
The IUPAC name of 2-O-benzyl 3-O-methyl 3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate (CID 135013589) is 2-O-benzyl 3-O-methyl 3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 3-O-methyl 3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate?
The canonical SMILES for 2-O-benzyl 3-O-methyl 3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate is COC(=O)C1(C(F)(F)F)Cc2ccccc2CN1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 3-O-methyl 3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate?
The InChIKey is IULZDHMQJKPSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO4/c1-27-17(25)19(20(21,22)23)11-15-9-5-6-10-16(15)12-24(19)18(26)28-13-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3.
What are the key properties of 2-O-benzyl 3-O-methyl 3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate?
2-O-benzyl 3-O-methyl 3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate has a molecular weight of 393.36 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 3-O-methyl 3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 135013589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).