[4-(hydroxymethyl)-2,6-diiodophenyl] 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate

C19H14F4I2O5 — CID 157376548

IUPAC[4-(hydroxymethyl)-2,6-diiodophenyl] 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate
SMILESCC(F)(F)C(F)(F)C(=O)OCc1ccc(C(=O)Oc2c(I)cc(CO)cc2I)cc1
InChIInChI=1S/C19H14F4I2O5/c1-18(20,21)19(22,23)17(28)29-9-10-2-4-12(5-3-10)16(27)30-15-13(24)6-11(8-26)7-14(15)25/h2-7,26H,8-9H2,1H3
InChIKeyGRXRNMSKIUBLHN-UHFFFAOYSA-N
MW652.12 g/mol
LogP4.94
Rot. Bonds7

About [4-(hydroxymethyl)-2,6-diiodophenyl] 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate

[4-(hydroxymethyl)-2,6-diiodophenyl] 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate (PubChem CID 157376548) has the molecular formula C19H14F4I2O5 and a molecular weight of 652.12 g/mol. Its IUPAC name is [4-(hydroxymethyl)-2,6-diiodophenyl] 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate.

Molecular Properties

Compound Name[4-(hydroxymethyl)-2,6-diiodophenyl] 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate
PubChem CID157376548
Molecular FormulaC19H14F4I2O5
Molecular Weight652.12 g/mol
Exact Mass651.89
IUPAC Name[4-(hydroxymethyl)-2,6-diiodophenyl] 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate
SMILESCC(F)(F)C(F)(F)C(=O)OCc1ccc(C(=O)Oc2c(I)cc(CO)cc2I)cc1
InChIInChI=1S/C19H14F4I2O5/c1-18(20,21)19(22,23)17(28)29-9-10-2-4-12(5-3-10)16(27)30-15-13(24)6-11(8-26)7-14(15)25/h2-7,26H,8-9H2,1H3
InChIKeyGRXRNMSKIUBLHN-UHFFFAOYSA-N
XLogP4.94
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.12
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-2,6-diiodophenyl] 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate?
The IUPAC name of [4-(hydroxymethyl)-2,6-diiodophenyl] 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate (CID 157376548) is [4-(hydroxymethyl)-2,6-diiodophenyl] 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate.
What is the SMILES notation for [4-(hydroxymethyl)-2,6-diiodophenyl] 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate?
The canonical SMILES for [4-(hydroxymethyl)-2,6-diiodophenyl] 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate is CC(F)(F)C(F)(F)C(=O)OCc1ccc(C(=O)Oc2c(I)cc(CO)cc2I)cc1.
What is the InChIKey of [4-(hydroxymethyl)-2,6-diiodophenyl] 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate?
The InChIKey is GRXRNMSKIUBLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4I2O5/c1-18(20,21)19(22,23)17(28)29-9-10-2-4-12(5-3-10)16(27)30-15-13(24)6-11(8-26)7-14(15)25/h2-7,26H,8-9H2,1H3.
What are the key properties of [4-(hydroxymethyl)-2,6-diiodophenyl] 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate?
[4-(hydroxymethyl)-2,6-diiodophenyl] 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate has a molecular weight of 652.12 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-2,6-diiodophenyl] 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate is sourced from PubChem (CID 157376548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).