dimethyl 2-methylbenzene-1,3-dicarboxylate;methyl 1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindole-4-carboxylate

C28H24F3NO8 — CID 158821737

IUPACdimethyl 2-methylbenzene-1,3-dicarboxylate;methyl 1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindole-4-carboxylate
SMILESCOC(=O)c1cccc(C(=O)OC)c1C.COC(=O)c1cccc2c1CN(c1ccc(OC(F)(F)F)cc1)C2=O
InChIInChI=1S/C17H12F3NO4.C11H12O4/c1-24-16(23)13-4-2-3-12-14(13)9-21(15(12)22)10-5-7-11(8-6-10)25-17(18,19)20;1-7-8(10(12)14-2)5-4-6-9(7)11(13)15-3/h2-8H,9H2,1H3;4-6H,1-3H3
InChIKeyIVYNXWYBFSRYMI-UHFFFAOYSA-N
MW559.49 g/mol
LogP5.10
Rot. Bonds5

About dimethyl 2-methylbenzene-1,3-dicarboxylate;methyl 1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindole-4-carboxylate

dimethyl 2-methylbenzene-1,3-dicarboxylate;methyl 1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindole-4-carboxylate (PubChem CID 158821737) has the molecular formula C28H24F3NO8 and a molecular weight of 559.49 g/mol. Its IUPAC name is dimethyl 2-methylbenzene-1,3-dicarboxylate;methyl 1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindole-4-carboxylate.

Molecular Properties

Compound Namedimethyl 2-methylbenzene-1,3-dicarboxylate;methyl 1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindole-4-carboxylate
PubChem CID158821737
Molecular FormulaC28H24F3NO8
Molecular Weight559.49 g/mol
Exact Mass559.15
IUPAC Namedimethyl 2-methylbenzene-1,3-dicarboxylate;methyl 1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindole-4-carboxylate
SMILESCOC(=O)c1cccc(C(=O)OC)c1C.COC(=O)c1cccc2c1CN(c1ccc(OC(F)(F)F)cc1)C2=O
InChIInChI=1S/C17H12F3NO4.C11H12O4/c1-24-16(23)13-4-2-3-12-14(13)9-21(15(12)22)10-5-7-11(8-6-10)25-17(18,19)20;1-7-8(10(12)14-2)5-4-6-9(7)11(13)15-3/h2-8H,9H2,1H3;4-6H,1-3H3
InChIKeyIVYNXWYBFSRYMI-UHFFFAOYSA-N
XLogP5.10
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.49
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methylbenzene-1,3-dicarboxylate;methyl 1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindole-4-carboxylate?
The IUPAC name of dimethyl 2-methylbenzene-1,3-dicarboxylate;methyl 1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindole-4-carboxylate (CID 158821737) is dimethyl 2-methylbenzene-1,3-dicarboxylate;methyl 1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindole-4-carboxylate.
What is the SMILES notation for dimethyl 2-methylbenzene-1,3-dicarboxylate;methyl 1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindole-4-carboxylate?
The canonical SMILES for dimethyl 2-methylbenzene-1,3-dicarboxylate;methyl 1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindole-4-carboxylate is COC(=O)c1cccc(C(=O)OC)c1C.COC(=O)c1cccc2c1CN(c1ccc(OC(F)(F)F)cc1)C2=O.
What is the InChIKey of dimethyl 2-methylbenzene-1,3-dicarboxylate;methyl 1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindole-4-carboxylate?
The InChIKey is IVYNXWYBFSRYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO4.C11H12O4/c1-24-16(23)13-4-2-3-12-14(13)9-21(15(12)22)10-5-7-11(8-6-10)25-17(18,19)20;1-7-8(10(12)14-2)5-4-6-9(7)11(13)15-3/h2-8H,9H2,1H3;4-6H,1-3H3.
What are the key properties of dimethyl 2-methylbenzene-1,3-dicarboxylate;methyl 1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindole-4-carboxylate?
dimethyl 2-methylbenzene-1,3-dicarboxylate;methyl 1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindole-4-carboxylate has a molecular weight of 559.49 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methylbenzene-1,3-dicarboxylate;methyl 1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindole-4-carboxylate is sourced from PubChem (CID 158821737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).