2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid;methane

C15H12I4O4 — CID 158922193

IUPAC2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid;methane
SMILESC.O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
InChIInChI=1S/C14H8I4O4.CH4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20;/h1-2,4-5,21H,3H2,(H,19,20);1H4
InChIKeyJHYVMTOIMWZIPR-UHFFFAOYSA-N
MW763.87 g/mol
LogP5.87
Rot. Bonds4

About 2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid;methane

2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid;methane (PubChem CID 158922193) has the molecular formula C15H12I4O4 and a molecular weight of 763.87 g/mol. Its IUPAC name is 2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid;methane.

Molecular Properties

Compound Name2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid;methane
PubChem CID158922193
Molecular FormulaC15H12I4O4
Molecular Weight763.87 g/mol
Exact Mass763.69
IUPAC Name2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid;methane
SMILESC.O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
InChIInChI=1S/C14H8I4O4.CH4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20;/h1-2,4-5,21H,3H2,(H,19,20);1H4
InChIKeyJHYVMTOIMWZIPR-UHFFFAOYSA-N
XLogP5.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.87
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-hydroxy-3-iodo-5-methylphenoxy)-3-iodo-5-methylphenyl]acetic acid
CID 71113040
2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetamide
CID 71587580
2-[4-[4-[2-(diaminomethylideneamino)ethyl]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid
CID 52919194
3-amino-4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]butan-2-one
CID 163829169
CID 158501732
CID 158501732
disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride
CID 173056053
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;sulfamic acid
CID 70693177
4-[4-(2-aminoethyl)-2,6-diiodophenoxy]-2,6-diiodophenol
CID 3080596
[[1-carboxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]ethyl]amino]thallium
CID 143661206
2-[4-[4-[3-(3-aminopropylamino)propoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid
CID 58165288
(2S)-2-(ditritioamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2,3-ditritiopropanoic acid
CID 22825267
ethane;2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]acetic acid
CID 143661194

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid;methane?
The IUPAC name of 2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid;methane (CID 158922193) is 2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid;methane.
What is the SMILES notation for 2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid;methane?
The canonical SMILES for 2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid;methane is C.O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1.
What is the InChIKey of 2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid;methane?
The InChIKey is JHYVMTOIMWZIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8I4O4.CH4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20;/h1-2,4-5,21H,3H2,(H,19,20);1H4.
What are the key properties of 2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid;methane?
2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid;methane has a molecular weight of 763.87 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid;methane is sourced from PubChem (CID 158922193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).