2-O-benzyl 1-O-methyl 5,6-diphenyl-1-(trifluoromethyl)-3H-isoindole-1,2-dicarboxylate

C31H24F3NO4 — CID 135013469

IUPAC2-O-benzyl 1-O-methyl 5,6-diphenyl-1-(trifluoromethyl)-3H-isoindole-1,2-dicarboxylate
SMILESCOC(=O)C1(C(F)(F)F)c2cc(-c3ccccc3)c(-c3ccccc3)cc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C31H24F3NO4/c1-38-28(36)30(31(32,33)34)27-18-26(23-15-9-4-10-16-23)25(22-13-7-3-8-14-22)17-24(27)19-35(30)29(37)39-20-21-11-5-2-6-12-21/h2-18H,19-20H2,1H3
InChIKeyZRZQVIDMSDKDRB-UHFFFAOYSA-N
MW531.53 g/mol
LogP7.10
Rot. Bonds5

About 2-O-benzyl 1-O-methyl 5,6-diphenyl-1-(trifluoromethyl)-3H-isoindole-1,2-dicarboxylate

2-O-benzyl 1-O-methyl 5,6-diphenyl-1-(trifluoromethyl)-3H-isoindole-1,2-dicarboxylate (PubChem CID 135013469) has the molecular formula C31H24F3NO4 and a molecular weight of 531.53 g/mol. Its IUPAC name is 2-O-benzyl 1-O-methyl 5,6-diphenyl-1-(trifluoromethyl)-3H-isoindole-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-methyl 5,6-diphenyl-1-(trifluoromethyl)-3H-isoindole-1,2-dicarboxylate
PubChem CID135013469
Molecular FormulaC31H24F3NO4
Molecular Weight531.53 g/mol
Exact Mass531.17
IUPAC Name2-O-benzyl 1-O-methyl 5,6-diphenyl-1-(trifluoromethyl)-3H-isoindole-1,2-dicarboxylate
SMILESCOC(=O)C1(C(F)(F)F)c2cc(-c3ccccc3)c(-c3ccccc3)cc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C31H24F3NO4/c1-38-28(36)30(31(32,33)34)27-18-26(23-15-9-4-10-16-23)25(22-13-7-3-8-14-22)17-24(27)19-35(30)29(37)39-20-21-11-5-2-6-12-21/h2-18H,19-20H2,1H3
InChIKeyZRZQVIDMSDKDRB-UHFFFAOYSA-N
XLogP7.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.53
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-methyl 5,6-diphenyl-1-(trifluoromethyl)-3H-isoindole-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-methyl 5,6-diphenyl-1-(trifluoromethyl)-3H-isoindole-1,2-dicarboxylate (CID 135013469) is 2-O-benzyl 1-O-methyl 5,6-diphenyl-1-(trifluoromethyl)-3H-isoindole-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-methyl 5,6-diphenyl-1-(trifluoromethyl)-3H-isoindole-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-methyl 5,6-diphenyl-1-(trifluoromethyl)-3H-isoindole-1,2-dicarboxylate is COC(=O)C1(C(F)(F)F)c2cc(-c3ccccc3)c(-c3ccccc3)cc2CN1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-methyl 5,6-diphenyl-1-(trifluoromethyl)-3H-isoindole-1,2-dicarboxylate?
The InChIKey is ZRZQVIDMSDKDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3NO4/c1-38-28(36)30(31(32,33)34)27-18-26(23-15-9-4-10-16-23)25(22-13-7-3-8-14-22)17-24(27)19-35(30)29(37)39-20-21-11-5-2-6-12-21/h2-18H,19-20H2,1H3.
What are the key properties of 2-O-benzyl 1-O-methyl 5,6-diphenyl-1-(trifluoromethyl)-3H-isoindole-1,2-dicarboxylate?
2-O-benzyl 1-O-methyl 5,6-diphenyl-1-(trifluoromethyl)-3H-isoindole-1,2-dicarboxylate has a molecular weight of 531.53 g/mol, XLogP of 7.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-methyl 5,6-diphenyl-1-(trifluoromethyl)-3H-isoindole-1,2-dicarboxylate is sourced from PubChem (CID 135013469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).