2-[4-(4-hydroxy-3-iodo-5-methylphenoxy)-3-iodo-5-methylphenyl]acetic acid

C16H14I2O4 — CID 71113040

IUPAC2-[4-(4-hydroxy-3-iodo-5-methylphenoxy)-3-iodo-5-methylphenyl]acetic acid
SMILESCc1cc(Oc2c(C)cc(CC(=O)O)cc2I)cc(I)c1O
InChIInChI=1S/C16H14I2O4/c1-8-4-11(7-12(17)15(8)21)22-16-9(2)3-10(5-13(16)18)6-14(19)20/h3-5,7,21H,6H2,1-2H3,(H,19,20)
InChIKeyUCKIGZFSAWKOBJ-UHFFFAOYSA-N
MW524.09 g/mol
LogP4.64
Rot. Bonds4

About 2-[4-(4-hydroxy-3-iodo-5-methylphenoxy)-3-iodo-5-methylphenyl]acetic acid

2-[4-(4-hydroxy-3-iodo-5-methylphenoxy)-3-iodo-5-methylphenyl]acetic acid (PubChem CID 71113040) has the molecular formula C16H14I2O4 and a molecular weight of 524.09 g/mol. Its IUPAC name is 2-[4-(4-hydroxy-3-iodo-5-methylphenoxy)-3-iodo-5-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-hydroxy-3-iodo-5-methylphenoxy)-3-iodo-5-methylphenyl]acetic acid
PubChem CID71113040
Molecular FormulaC16H14I2O4
Molecular Weight524.09 g/mol
Exact Mass523.90
IUPAC Name2-[4-(4-hydroxy-3-iodo-5-methylphenoxy)-3-iodo-5-methylphenyl]acetic acid
SMILESCc1cc(Oc2c(C)cc(CC(=O)O)cc2I)cc(I)c1O
InChIInChI=1S/C16H14I2O4/c1-8-4-11(7-12(17)15(8)21)22-16-9(2)3-10(5-13(16)18)6-14(19)20/h3-5,7,21H,6H2,1-2H3,(H,19,20)
InChIKeyUCKIGZFSAWKOBJ-UHFFFAOYSA-N
XLogP4.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.09
LogP ≤ 54.64
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-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid;methane
CID 158922193
ethane;2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]acetic acid
CID 143661194
2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetamide
CID 71587580
2-[3,5-diiodo-4-[3-iodo-5-methyl-4-[3-[3-(methylamino)propylamino]propoxy]phenoxy]phenyl]acetic acid
CID 90334160
2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3-methylphenyl]acetic acid
CID 123385522
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;sulfamic acid
CID 70693177
2-[4-[4-[2-(diaminomethylideneamino)ethyl]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid
CID 52919194
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-5-(131I)iodo-3-iodophenyl]propanoic acid
CID 54488874
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
4-[4-(2-aminoethyl)-2,6-diiodophenoxy]-2,6-diiodophenol
CID 3080596

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxy-3-iodo-5-methylphenoxy)-3-iodo-5-methylphenyl]acetic acid?
The IUPAC name of 2-[4-(4-hydroxy-3-iodo-5-methylphenoxy)-3-iodo-5-methylphenyl]acetic acid (CID 71113040) is 2-[4-(4-hydroxy-3-iodo-5-methylphenoxy)-3-iodo-5-methylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(4-hydroxy-3-iodo-5-methylphenoxy)-3-iodo-5-methylphenyl]acetic acid?
The canonical SMILES for 2-[4-(4-hydroxy-3-iodo-5-methylphenoxy)-3-iodo-5-methylphenyl]acetic acid is Cc1cc(Oc2c(C)cc(CC(=O)O)cc2I)cc(I)c1O.
What is the InChIKey of 2-[4-(4-hydroxy-3-iodo-5-methylphenoxy)-3-iodo-5-methylphenyl]acetic acid?
The InChIKey is UCKIGZFSAWKOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14I2O4/c1-8-4-11(7-12(17)15(8)21)22-16-9(2)3-10(5-13(16)18)6-14(19)20/h3-5,7,21H,6H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-(4-hydroxy-3-iodo-5-methylphenoxy)-3-iodo-5-methylphenyl]acetic acid?
2-[4-(4-hydroxy-3-iodo-5-methylphenoxy)-3-iodo-5-methylphenyl]acetic acid has a molecular weight of 524.09 g/mol, XLogP of 4.64, 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-iodo-5-methylphenoxy)-3-iodo-5-methylphenyl]acetic acid is sourced from PubChem (CID 71113040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).