2-O-benzyl 3-O-methyl 6,7-diphenyl-3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate

C32H26F3NO4 — CID 135013540

IUPAC2-O-benzyl 3-O-methyl 6,7-diphenyl-3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate
SMILESCOC(=O)C1(C(F)(F)F)Cc2cc(-c3ccccc3)c(-c3ccccc3)cc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C32H26F3NO4/c1-39-29(37)31(32(33,34)35)19-25-17-27(23-13-7-3-8-14-23)28(24-15-9-4-10-16-24)18-26(25)20-36(31)30(38)40-21-22-11-5-2-6-12-22/h2-18H,19-21H2,1H3
InChIKeyPDKQVVKQXLJUMV-UHFFFAOYSA-N
MW545.56 g/mol
LogP7.19
Rot. Bonds5

About 2-O-benzyl 3-O-methyl 6,7-diphenyl-3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate

2-O-benzyl 3-O-methyl 6,7-diphenyl-3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate (PubChem CID 135013540) has the molecular formula C32H26F3NO4 and a molecular weight of 545.56 g/mol. Its IUPAC name is 2-O-benzyl 3-O-methyl 6,7-diphenyl-3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 3-O-methyl 6,7-diphenyl-3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate
PubChem CID135013540
Molecular FormulaC32H26F3NO4
Molecular Weight545.56 g/mol
Exact Mass545.18
IUPAC Name2-O-benzyl 3-O-methyl 6,7-diphenyl-3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate
SMILESCOC(=O)C1(C(F)(F)F)Cc2cc(-c3ccccc3)c(-c3ccccc3)cc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C32H26F3NO4/c1-39-29(37)31(32(33,34)35)19-25-17-27(23-13-7-3-8-14-23)28(24-15-9-4-10-16-24)18-26(25)20-36(31)30(38)40-21-22-11-5-2-6-12-22/h2-18H,19-21H2,1H3
InChIKeyPDKQVVKQXLJUMV-UHFFFAOYSA-N
XLogP7.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.56
LogP ≤ 57.19
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 6,7-diphenyl-3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate?
The IUPAC name of 2-O-benzyl 3-O-methyl 6,7-diphenyl-3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate (CID 135013540) is 2-O-benzyl 3-O-methyl 6,7-diphenyl-3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 3-O-methyl 6,7-diphenyl-3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate?
The canonical SMILES for 2-O-benzyl 3-O-methyl 6,7-diphenyl-3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate is COC(=O)C1(C(F)(F)F)Cc2cc(-c3ccccc3)c(-c3ccccc3)cc2CN1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 3-O-methyl 6,7-diphenyl-3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate?
The InChIKey is PDKQVVKQXLJUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3NO4/c1-39-29(37)31(32(33,34)35)19-25-17-27(23-13-7-3-8-14-23)28(24-15-9-4-10-16-24)18-26(25)20-36(31)30(38)40-21-22-11-5-2-6-12-22/h2-18H,19-21H2,1H3.
What are the key properties of 2-O-benzyl 3-O-methyl 6,7-diphenyl-3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate?
2-O-benzyl 3-O-methyl 6,7-diphenyl-3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate has a molecular weight of 545.56 g/mol, XLogP of 7.19, 5 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 6,7-diphenyl-3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 135013540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).