2-[3,5-diiodo-4-[3-iodo-5-methyl-4-[3-[3-(methylamino)propylamino]propoxy]phenoxy]phenyl]acetic acid

C22H27I3N2O4 — CID 90334160

IUPAC2-[3,5-diiodo-4-[3-iodo-5-methyl-4-[3-[3-(methylamino)propylamino]propoxy]phenoxy]phenyl]acetic acid
SMILESCNCCCNCCCOc1c(C)cc(Oc2c(I)cc(CC(=O)O)cc2I)cc1I
InChIInChI=1S/C22H27I3N2O4/c1-14-9-16(31-22-17(23)10-15(11-18(22)24)12-20(28)29)13-19(25)21(14)30-8-4-7-27-6-3-5-26-2/h9-11,13,26-27H,3-8,12H2,1-2H3,(H,28,29)
InChIKeyWNVCCVFJNAFHNO-UHFFFAOYSA-N
MW764.18 g/mol
LogP5.20
Rot. Bonds13

About 2-[3,5-diiodo-4-[3-iodo-5-methyl-4-[3-[3-(methylamino)propylamino]propoxy]phenoxy]phenyl]acetic acid

2-[3,5-diiodo-4-[3-iodo-5-methyl-4-[3-[3-(methylamino)propylamino]propoxy]phenoxy]phenyl]acetic acid (PubChem CID 90334160) has the molecular formula C22H27I3N2O4 and a molecular weight of 764.18 g/mol. Its IUPAC name is 2-[3,5-diiodo-4-[3-iodo-5-methyl-4-[3-[3-(methylamino)propylamino]propoxy]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-diiodo-4-[3-iodo-5-methyl-4-[3-[3-(methylamino)propylamino]propoxy]phenoxy]phenyl]acetic acid
PubChem CID90334160
Molecular FormulaC22H27I3N2O4
Molecular Weight764.18 g/mol
Exact Mass763.91
IUPAC Name2-[3,5-diiodo-4-[3-iodo-5-methyl-4-[3-[3-(methylamino)propylamino]propoxy]phenoxy]phenyl]acetic acid
SMILESCNCCCNCCCOc1c(C)cc(Oc2c(I)cc(CC(=O)O)cc2I)cc1I
InChIInChI=1S/C22H27I3N2O4/c1-14-9-16(31-22-17(23)10-15(11-18(22)24)12-20(28)29)13-19(25)21(14)30-8-4-7-27-6-3-5-26-2/h9-11,13,26-27H,3-8,12H2,1-2H3,(H,28,29)
InChIKeyWNVCCVFJNAFHNO-UHFFFAOYSA-N
XLogP5.20
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.18
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[3-(3-aminopropylamino)propoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid
CID 58165288
2-[4-[3,5-diiodo-4-[3-[3-[(2-methyl-4-oxoheptanoyl)amino]propylamino]propoxy]phenoxy]-3,5-diiodophenyl]acetic acid
CID 167302058
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]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-[4-[4-[2-(diaminomethylideneamino)ethyl]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid
CID 52919194
2-[4-[4-[[1-[[4-[[4-[4-(carboxymethyl)-2,6-diiodophenoxy]-2,6-diiodophenoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid;propane
CID 162031501
2-[4-[[3-(methylamino)propylamino]methyl]phenoxy]acetic acid
CID 102535651
3-(4-bromo-2,6-dimethylphenoxy)-N-methylpropan-1-amine
CID 27047233
butyl 2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetate
CID 121230787
(4-butoxy-3,5-dimethylphenyl) acetate
CID 91036893

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-diiodo-4-[3-iodo-5-methyl-4-[3-[3-(methylamino)propylamino]propoxy]phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-diiodo-4-[3-iodo-5-methyl-4-[3-[3-(methylamino)propylamino]propoxy]phenoxy]phenyl]acetic acid (CID 90334160) is 2-[3,5-diiodo-4-[3-iodo-5-methyl-4-[3-[3-(methylamino)propylamino]propoxy]phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-diiodo-4-[3-iodo-5-methyl-4-[3-[3-(methylamino)propylamino]propoxy]phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-diiodo-4-[3-iodo-5-methyl-4-[3-[3-(methylamino)propylamino]propoxy]phenoxy]phenyl]acetic acid is CNCCCNCCCOc1c(C)cc(Oc2c(I)cc(CC(=O)O)cc2I)cc1I.
What is the InChIKey of 2-[3,5-diiodo-4-[3-iodo-5-methyl-4-[3-[3-(methylamino)propylamino]propoxy]phenoxy]phenyl]acetic acid?
The InChIKey is WNVCCVFJNAFHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27I3N2O4/c1-14-9-16(31-22-17(23)10-15(11-18(22)24)12-20(28)29)13-19(25)21(14)30-8-4-7-27-6-3-5-26-2/h9-11,13,26-27H,3-8,12H2,1-2H3,(H,28,29).
What are the key properties of 2-[3,5-diiodo-4-[3-iodo-5-methyl-4-[3-[3-(methylamino)propylamino]propoxy]phenoxy]phenyl]acetic acid?
2-[3,5-diiodo-4-[3-iodo-5-methyl-4-[3-[3-(methylamino)propylamino]propoxy]phenoxy]phenyl]acetic acid has a molecular weight of 764.18 g/mol, XLogP of 5.20, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-diiodo-4-[3-iodo-5-methyl-4-[3-[3-(methylamino)propylamino]propoxy]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 90334160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).