(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate

C15H3F4I2NO5 — CID 146370492

IUPAC(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate
SMILESO=C(ON1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O)c1c(I)ccc(I)c1O
InChIInChI=1S/C15H3F4I2NO5/c16-8-6-7(9(17)11(19)10(8)18)14(25)22(13(6)24)27-15(26)5-3(20)1-2-4(21)12(5)23/h1-2,23H
InChIKeyKXMXGJLDZFAJHE-UHFFFAOYSA-N
MW606.99 g/mol
LogP3.53
Rot. Bonds2

About (4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate

(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate (PubChem CID 146370492) has the molecular formula C15H3F4I2NO5 and a molecular weight of 606.99 g/mol. Its IUPAC name is (4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate.

Molecular Properties

Compound Name(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate
PubChem CID146370492
Molecular FormulaC15H3F4I2NO5
Molecular Weight606.99 g/mol
Exact Mass606.80
IUPAC Name(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate
SMILESO=C(ON1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O)c1c(I)ccc(I)c1O
InChIInChI=1S/C15H3F4I2NO5/c16-8-6-7(9(17)11(19)10(8)18)14(25)22(13(6)24)27-15(26)5-3(20)1-2-4(21)12(5)23/h1-2,23H
InChIKeyKXMXGJLDZFAJHE-UHFFFAOYSA-N
XLogP3.53
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.99
LogP ≤ 53.53
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate?
The IUPAC name of (4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate (CID 146370492) is (4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate.
What is the SMILES notation for (4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate?
The canonical SMILES for (4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate is O=C(ON1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O)c1c(I)ccc(I)c1O.
What is the InChIKey of (4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate?
The InChIKey is KXMXGJLDZFAJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H3F4I2NO5/c16-8-6-7(9(17)11(19)10(8)18)14(25)22(13(6)24)27-15(26)5-3(20)1-2-4(21)12(5)23/h1-2,23H.
What are the key properties of (4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate?
(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate has a molecular weight of 606.99 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate is sourced from PubChem (CID 146370492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).