4-O-(2-iodophenyl) 1-O-[2-(trifluoromethyl)phenyl] benzene-1,4-dicarboxylate

C21H12F3IO4 — CID 20540489

IUPAC4-O-(2-iodophenyl) 1-O-[2-(trifluoromethyl)phenyl] benzene-1,4-dicarboxylate
SMILESO=C(Oc1ccccc1I)c1ccc(C(=O)Oc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H12F3IO4/c22-21(23,24)15-5-1-3-7-17(15)28-19(26)13-9-11-14(12-10-13)20(27)29-18-8-4-2-6-16(18)25/h1-12H
InChIKeyWATWIYLHZZMHBT-UHFFFAOYSA-N
MW512.22 g/mol
LogP5.75
Rot. Bonds4

About 4-O-(2-iodophenyl) 1-O-[2-(trifluoromethyl)phenyl] benzene-1,4-dicarboxylate

4-O-(2-iodophenyl) 1-O-[2-(trifluoromethyl)phenyl] benzene-1,4-dicarboxylate (PubChem CID 20540489) has the molecular formula C21H12F3IO4 and a molecular weight of 512.22 g/mol. Its IUPAC name is 4-O-(2-iodophenyl) 1-O-[2-(trifluoromethyl)phenyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(2-iodophenyl) 1-O-[2-(trifluoromethyl)phenyl] benzene-1,4-dicarboxylate
PubChem CID20540489
Molecular FormulaC21H12F3IO4
Molecular Weight512.22 g/mol
Exact Mass511.97
IUPAC Name4-O-(2-iodophenyl) 1-O-[2-(trifluoromethyl)phenyl] benzene-1,4-dicarboxylate
SMILESO=C(Oc1ccccc1I)c1ccc(C(=O)Oc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H12F3IO4/c22-21(23,24)15-5-1-3-7-17(15)28-19(26)13-9-11-14(12-10-13)20(27)29-18-8-4-2-6-16(18)25/h1-12H
InChIKeyWATWIYLHZZMHBT-UHFFFAOYSA-N
XLogP5.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.22
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-(2-iodophenyl) 1-O-[2-(trifluoromethyl)phenyl] benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-(2-iodophenyl) 1-O-[2-(trifluoromethyl)phenyl] benzene-1,4-dicarboxylate (CID 20540489) is 4-O-(2-iodophenyl) 1-O-[2-(trifluoromethyl)phenyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(2-iodophenyl) 1-O-[2-(trifluoromethyl)phenyl] benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-(2-iodophenyl) 1-O-[2-(trifluoromethyl)phenyl] benzene-1,4-dicarboxylate is O=C(Oc1ccccc1I)c1ccc(C(=O)Oc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 4-O-(2-iodophenyl) 1-O-[2-(trifluoromethyl)phenyl] benzene-1,4-dicarboxylate?
The InChIKey is WATWIYLHZZMHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3IO4/c22-21(23,24)15-5-1-3-7-17(15)28-19(26)13-9-11-14(12-10-13)20(27)29-18-8-4-2-6-16(18)25/h1-12H.
What are the key properties of 4-O-(2-iodophenyl) 1-O-[2-(trifluoromethyl)phenyl] benzene-1,4-dicarboxylate?
4-O-(2-iodophenyl) 1-O-[2-(trifluoromethyl)phenyl] benzene-1,4-dicarboxylate has a molecular weight of 512.22 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-iodophenyl) 1-O-[2-(trifluoromethyl)phenyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 20540489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).