2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoate

C15H5F4I2O5- — CID 171737200

IUPAC2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoate
SMILESO=C([O-])c1c(F)c(F)c(F)c(F)c1C(=O)OCc1cc(I)cc(I)c1O
InChIInChI=1S/C15H6F4I2O5/c16-9-7(14(23)24)8(10(17)12(19)11(9)18)15(25)26-3-4-1-5(20)2-6(21)13(4)22/h1-2,22H,3H2,(H,23,24)/p-1
InChIKeyKOQHXXOWPIPJSH-UHFFFAOYSA-M
MW595.00 g/mol
LogP2.88
Rot. Bonds4

About 2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoate

2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoate (PubChem CID 171737200) has the molecular formula C15H5F4I2O5- and a molecular weight of 595.00 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoate.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoate
PubChem CID171737200
Molecular FormulaC15H5F4I2O5-
Molecular Weight595.00 g/mol
Exact Mass594.82
IUPAC Name2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoate
SMILESO=C([O-])c1c(F)c(F)c(F)c(F)c1C(=O)OCc1cc(I)cc(I)c1O
InChIInChI=1S/C15H6F4I2O5/c16-9-7(14(23)24)8(10(17)12(19)11(9)18)15(25)26-3-4-1-5(20)2-6(21)13(4)22/h1-2,22H,3H2,(H,23,24)/p-1
InChIKeyKOQHXXOWPIPJSH-UHFFFAOYSA-M
XLogP2.88
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.00
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoate?
The IUPAC name of 2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoate (CID 171737200) is 2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoate.
What is the SMILES notation for 2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoate?
The canonical SMILES for 2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoate is O=C([O-])c1c(F)c(F)c(F)c(F)c1C(=O)OCc1cc(I)cc(I)c1O.
What is the InChIKey of 2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoate?
The InChIKey is KOQHXXOWPIPJSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H6F4I2O5/c16-9-7(14(23)24)8(10(17)12(19)11(9)18)15(25)26-3-4-1-5(20)2-6(21)13(4)22/h1-2,22H,3H2,(H,23,24)/p-1.
What are the key properties of 2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoate?
2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoate has a molecular weight of 595.00 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoate is sourced from PubChem (CID 171737200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).