(E)-2,3-bis[(2-hydroxy-3,5-diiodophenyl)methyl]but-2-enedioic acid

C18H12I4O6 — CID 67824936

IUPAC(E)-2,3-bis[(2-hydroxy-3,5-diiodophenyl)methyl]but-2-enedioic acid
SMILESO=C(O)/C(Cc1cc(I)cc(I)c1O)=C(\Cc1cc(I)cc(I)c1O)C(=O)O
InChIInChI=1S/C18H12I4O6/c19-9-1-7(15(23)13(21)5-9)3-11(17(25)26)12(18(27)28)4-8-2-10(20)6-14(22)16(8)24/h1-2,5-6,23-24H,3-4H2,(H,25,26)(H,27,28)/b12-11+
InChIKeyYBOXUNUUUNLNPG-VAWYXSNFSA-N
MW831.90 g/mol
LogP4.77
Rot. Bonds6

About (E)-2,3-bis[(2-hydroxy-3,5-diiodophenyl)methyl]but-2-enedioic acid

(E)-2,3-bis[(2-hydroxy-3,5-diiodophenyl)methyl]but-2-enedioic acid (PubChem CID 67824936) has the molecular formula C18H12I4O6 and a molecular weight of 831.90 g/mol. Its IUPAC name is (E)-2,3-bis[(2-hydroxy-3,5-diiodophenyl)methyl]but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2,3-bis[(2-hydroxy-3,5-diiodophenyl)methyl]but-2-enedioic acid
PubChem CID67824936
Molecular FormulaC18H12I4O6
Molecular Weight831.90 g/mol
Exact Mass831.68
IUPAC Name(E)-2,3-bis[(2-hydroxy-3,5-diiodophenyl)methyl]but-2-enedioic acid
SMILESO=C(O)/C(Cc1cc(I)cc(I)c1O)=C(\Cc1cc(I)cc(I)c1O)C(=O)O
InChIInChI=1S/C18H12I4O6/c19-9-1-7(15(23)13(21)5-9)3-11(17(25)26)12(18(27)28)4-8-2-10(20)6-14(22)16(8)24/h1-2,5-6,23-24H,3-4H2,(H,25,26)(H,27,28)/b12-11+
InChIKeyYBOXUNUUUNLNPG-VAWYXSNFSA-N
XLogP4.77
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500831.90
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2,3-bis[(2-hydroxy-3,5-diiodophenyl)methyl]but-2-enedioic acid?
The IUPAC name of (E)-2,3-bis[(2-hydroxy-3,5-diiodophenyl)methyl]but-2-enedioic acid (CID 67824936) is (E)-2,3-bis[(2-hydroxy-3,5-diiodophenyl)methyl]but-2-enedioic acid.
What is the SMILES notation for (E)-2,3-bis[(2-hydroxy-3,5-diiodophenyl)methyl]but-2-enedioic acid?
The canonical SMILES for (E)-2,3-bis[(2-hydroxy-3,5-diiodophenyl)methyl]but-2-enedioic acid is O=C(O)/C(Cc1cc(I)cc(I)c1O)=C(\Cc1cc(I)cc(I)c1O)C(=O)O.
What is the InChIKey of (E)-2,3-bis[(2-hydroxy-3,5-diiodophenyl)methyl]but-2-enedioic acid?
The InChIKey is YBOXUNUUUNLNPG-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H12I4O6/c19-9-1-7(15(23)13(21)5-9)3-11(17(25)26)12(18(27)28)4-8-2-10(20)6-14(22)16(8)24/h1-2,5-6,23-24H,3-4H2,(H,25,26)(H,27,28)/b12-11+.
What are the key properties of (E)-2,3-bis[(2-hydroxy-3,5-diiodophenyl)methyl]but-2-enedioic acid?
(E)-2,3-bis[(2-hydroxy-3,5-diiodophenyl)methyl]but-2-enedioic acid has a molecular weight of 831.90 g/mol, XLogP of 4.77, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-bis[(2-hydroxy-3,5-diiodophenyl)methyl]but-2-enedioic acid is sourced from PubChem (CID 67824936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).