1-O-[(2,3,5-trifluorophenyl)methyl] 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate

C22H12F6O4 — CID 91719139

IUPAC1-O-[(2,3,5-trifluorophenyl)methyl] 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
SMILESO=C(OCc1cc(F)cc(F)c1F)c1ccccc1C(=O)OCc1c(F)ccc(F)c1F
InChIInChI=1S/C22H12F6O4/c23-12-7-11(19(27)18(26)8-12)9-31-21(29)13-3-1-2-4-14(13)22(30)32-10-15-16(24)5-6-17(25)20(15)28/h1-8H,9-10H2
InChIKeyHBMGJRRVGGKFNE-UHFFFAOYSA-N
MW454.32 g/mol
LogP5.24
Rot. Bonds6

About 1-O-[(2,3,5-trifluorophenyl)methyl] 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate

1-O-[(2,3,5-trifluorophenyl)methyl] 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate (PubChem CID 91719139) has the molecular formula C22H12F6O4 and a molecular weight of 454.32 g/mol. Its IUPAC name is 1-O-[(2,3,5-trifluorophenyl)methyl] 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-[(2,3,5-trifluorophenyl)methyl] 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
PubChem CID91719139
Molecular FormulaC22H12F6O4
Molecular Weight454.32 g/mol
Exact Mass454.06
IUPAC Name1-O-[(2,3,5-trifluorophenyl)methyl] 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
SMILESO=C(OCc1cc(F)cc(F)c1F)c1ccccc1C(=O)OCc1c(F)ccc(F)c1F
InChIInChI=1S/C22H12F6O4/c23-12-7-11(19(27)18(26)8-12)9-31-21(29)13-3-1-2-4-14(13)22(30)32-10-15-16(24)5-6-17(25)20(15)28/h1-8H,9-10H2
InChIKeyHBMGJRRVGGKFNE-UHFFFAOYSA-N
XLogP5.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.32
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(2,3,5-trifluorophenyl)methyl] 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-[(2,3,5-trifluorophenyl)methyl] 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate (CID 91719139) is 1-O-[(2,3,5-trifluorophenyl)methyl] 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-[(2,3,5-trifluorophenyl)methyl] 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-[(2,3,5-trifluorophenyl)methyl] 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate is O=C(OCc1cc(F)cc(F)c1F)c1ccccc1C(=O)OCc1c(F)ccc(F)c1F.
What is the InChIKey of 1-O-[(2,3,5-trifluorophenyl)methyl] 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate?
The InChIKey is HBMGJRRVGGKFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F6O4/c23-12-7-11(19(27)18(26)8-12)9-31-21(29)13-3-1-2-4-14(13)22(30)32-10-15-16(24)5-6-17(25)20(15)28/h1-8H,9-10H2.
What are the key properties of 1-O-[(2,3,5-trifluorophenyl)methyl] 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate?
1-O-[(2,3,5-trifluorophenyl)methyl] 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate has a molecular weight of 454.32 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2,3,5-trifluorophenyl)methyl] 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 91719139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).