sodium 3-(4-hydroxy-3,5-diiodophenyl)-2-phenylprop-2-enoate

C15H9I2NaO3 — CID 23662342

IUPACsodium 3-(4-hydroxy-3,5-diiodophenyl)-2-phenylprop-2-enoate
SMILESO=C([O-])C(=Cc1cc(I)c(O)c(I)c1)c1ccccc1.[Na+]
InChIInChI=1S/C15H10I2O3.Na/c16-12-7-9(8-13(17)14(12)18)6-11(15(19)20)10-4-2-1-3-5-10;/h1-8,18H,(H,19,20);/q;+1/p-1
InChIKeyGEEDEOJNDKKSMX-UHFFFAOYSA-M
MW514.03 g/mol
LogP-0.10
Rot. Bonds3

About sodium 3-(4-hydroxy-3,5-diiodophenyl)-2-phenylprop-2-enoate

sodium 3-(4-hydroxy-3,5-diiodophenyl)-2-phenylprop-2-enoate (PubChem CID 23662342) has the molecular formula C15H9I2NaO3 and a molecular weight of 514.03 g/mol. Its IUPAC name is sodium 3-(4-hydroxy-3,5-diiodophenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Namesodium 3-(4-hydroxy-3,5-diiodophenyl)-2-phenylprop-2-enoate
PubChem CID23662342
Molecular FormulaC15H9I2NaO3
Molecular Weight514.03 g/mol
Exact Mass513.85
IUPAC Namesodium 3-(4-hydroxy-3,5-diiodophenyl)-2-phenylprop-2-enoate
SMILESO=C([O-])C(=Cc1cc(I)c(O)c(I)c1)c1ccccc1.[Na+]
InChIInChI=1S/C15H10I2O3.Na/c16-12-7-9(8-13(17)14(12)18)6-11(15(19)20)10-4-2-1-3-5-10;/h1-8,18H,(H,19,20);/q;+1/p-1
InChIKeyGEEDEOJNDKKSMX-UHFFFAOYSA-M
XLogP-0.10
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.03
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-(4-hydroxy-3,5-diiodophenyl)-2-phenylprop-2-enoate?
The IUPAC name of sodium 3-(4-hydroxy-3,5-diiodophenyl)-2-phenylprop-2-enoate (CID 23662342) is sodium 3-(4-hydroxy-3,5-diiodophenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for sodium 3-(4-hydroxy-3,5-diiodophenyl)-2-phenylprop-2-enoate?
The canonical SMILES for sodium 3-(4-hydroxy-3,5-diiodophenyl)-2-phenylprop-2-enoate is O=C([O-])C(=Cc1cc(I)c(O)c(I)c1)c1ccccc1.[Na+].
What is the InChIKey of sodium 3-(4-hydroxy-3,5-diiodophenyl)-2-phenylprop-2-enoate?
The InChIKey is GEEDEOJNDKKSMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H10I2O3.Na/c16-12-7-9(8-13(17)14(12)18)6-11(15(19)20)10-4-2-1-3-5-10;/h1-8,18H,(H,19,20);/q;+1/p-1.
What are the key properties of sodium 3-(4-hydroxy-3,5-diiodophenyl)-2-phenylprop-2-enoate?
sodium 3-(4-hydroxy-3,5-diiodophenyl)-2-phenylprop-2-enoate has a molecular weight of 514.03 g/mol, XLogP of -0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(4-hydroxy-3,5-diiodophenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 23662342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).