2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodoanilino]acetic acid

C17H17I2NO4 — CID 10460284

IUPAC2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodoanilino]acetic acid
SMILESCC(C)c1cc(Oc2c(I)cc(NCC(=O)O)cc2I)ccc1O
InChIInChI=1S/C17H17I2NO4/c1-9(2)12-7-11(3-4-15(12)21)24-17-13(18)5-10(6-14(17)19)20-8-16(22)23/h3-7,9,20-21H,8H2,1-2H3,(H,22,23)
InChIKeyOFXBWZXSWQJAQF-UHFFFAOYSA-N
MW553.13 g/mol
LogP5.01
Rot. Bonds6

About 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodoanilino]acetic acid

2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodoanilino]acetic acid (PubChem CID 10460284) has the molecular formula C17H17I2NO4 and a molecular weight of 553.13 g/mol. Its IUPAC name is 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodoanilino]acetic acid.

Molecular Properties

Compound Name2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodoanilino]acetic acid
PubChem CID10460284
Molecular FormulaC17H17I2NO4
Molecular Weight553.13 g/mol
Exact Mass552.92
IUPAC Name2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodoanilino]acetic acid
SMILESCC(C)c1cc(Oc2c(I)cc(NCC(=O)O)cc2I)ccc1O
InChIInChI=1S/C17H17I2NO4/c1-9(2)12-7-11(3-4-15(12)21)24-17-13(18)5-10(6-14(17)19)20-8-16(22)23/h3-7,9,20-21H,8H2,1-2H3,(H,22,23)
InChIKeyOFXBWZXSWQJAQF-UHFFFAOYSA-N
XLogP5.01
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.13
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Cgs-23425
CID 9874938
2-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 9819350
N-[4-(4-Hydroxy-3-isopropyl-phenoxy)-3,5-diiodo-phenyl]-oxalamic acid
CID 9872716
N-[4-(4-Hydroxy-3-isopropyl-phenoxy)-3,5-dimethyl-phenyl]-oxalamic acid ethyl ester
CID 9929348
N-[4-(4-Hydroxy-3-isopropyl-phenoxy)-3,5-dimethyl-phenyl]-oxalamide
CID 9949928
N-[4-(3-Isopropyl-4-methoxy-phenoxy)-3,5-dimethyl-phenyl]-oxalamic acid methyl ester
CID 10451861
2-[4-(3-Ethyl-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
CID 19030093
Benzyl 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-2-oxoacetate
CID 9910728
2-[4-[4-Hydroxy-3-[3-(trifluoromethyl)phenyl]phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 44290489
N-[4-(3-Isopropyl-4-methoxy-phenoxy)-3,5-dimethyl-phenyl]-oxalamic acid
CID 9798825
N-[4-(4-Hydroxy-3-isopropyl-phenoxy)-3,5-dimethyl-phenyl]-N-methyl-oxalamic acid
CID 9820110
N-[4-(4-Hydroxy-3-isopropyl-phenoxy)-3,5-diisopropyl-phenyl]-oxalamic acid
CID 9865669

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodoanilino]acetic acid?
The IUPAC name of 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodoanilino]acetic acid (CID 10460284) is 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodoanilino]acetic acid.
What is the SMILES notation for 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodoanilino]acetic acid?
The canonical SMILES for 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodoanilino]acetic acid is CC(C)c1cc(Oc2c(I)cc(NCC(=O)O)cc2I)ccc1O.
What is the InChIKey of 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodoanilino]acetic acid?
The InChIKey is OFXBWZXSWQJAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17I2NO4/c1-9(2)12-7-11(3-4-15(12)21)24-17-13(18)5-10(6-14(17)19)20-8-16(22)23/h3-7,9,20-21H,8H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodoanilino]acetic acid?
2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodoanilino]acetic acid has a molecular weight of 553.13 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodoanilino]acetic acid is sourced from PubChem (CID 10460284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).