2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]-iodoamino]-4-hydroxybutanoic acid

C21H22Br2INO6 — CID 87656600

IUPAC2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]-iodoamino]-4-hydroxybutanoic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(CC(=O)N(I)C(CCO)C(=O)O)cc2Br)ccc1O
InChIInChI=1S/C21H22Br2INO6/c1-11(2)14-10-13(3-4-18(14)27)31-20-15(22)7-12(8-16(20)23)9-19(28)25(24)17(5-6-26)21(29)30/h3-4,7-8,10-11,17,26-27H,5-6,9H2,1-2H3,(H,29,30)
InChIKeyQIHAUBSWLACGSG-UHFFFAOYSA-N
MW671.12 g/mol
LogP5.39
Rot. Bonds9

About 2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]-iodoamino]-4-hydroxybutanoic acid

2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]-iodoamino]-4-hydroxybutanoic acid (PubChem CID 87656600) has the molecular formula C21H22Br2INO6 and a molecular weight of 671.12 g/mol. Its IUPAC name is 2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]-iodoamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]-iodoamino]-4-hydroxybutanoic acid
PubChem CID87656600
Molecular FormulaC21H22Br2INO6
Molecular Weight671.12 g/mol
Exact Mass668.89
IUPAC Name2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]-iodoamino]-4-hydroxybutanoic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(CC(=O)N(I)C(CCO)C(=O)O)cc2Br)ccc1O
InChIInChI=1S/C21H22Br2INO6/c1-11(2)14-10-13(3-4-18(14)27)31-20-15(22)7-12(8-16(20)23)9-19(28)25(24)17(5-6-26)21(29)30/h3-4,7-8,10-11,17,26-27H,5-6,9H2,1-2H3,(H,29,30)
InChIKeyQIHAUBSWLACGSG-UHFFFAOYSA-N
XLogP5.39
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.12
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid
CID 18415138
3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzamide;2-methylpropanoic acid
CID 22255800
N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanamide
CID 127050521
2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]sulfanylacetic acid
CID 10254384
2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]ethylphosphonous acid
CID 68534585
2-[3-chloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-iodophenyl]acetic acid
CID 18415126
2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]amino]-2-phenylacetic acid
CID 141025627
2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid
CID 142928175
3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-sulfamoylbenzamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid
CID 158126818
2-[3,5-dibromo-4-[4-hydroxy-3-(1-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid
CID 67534086
2-acetamido-N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]acetamide
CID 142200859
4-(2,6-dimethylphenoxy)-2-propan-2-ylphenol
CID 90980737

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]-iodoamino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]-iodoamino]-4-hydroxybutanoic acid (CID 87656600) is 2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]-iodoamino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]-iodoamino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]-iodoamino]-4-hydroxybutanoic acid is CC(C)c1cc(Oc2c(Br)cc(CC(=O)N(I)C(CCO)C(=O)O)cc2Br)ccc1O.
What is the InChIKey of 2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]-iodoamino]-4-hydroxybutanoic acid?
The InChIKey is QIHAUBSWLACGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Br2INO6/c1-11(2)14-10-13(3-4-18(14)27)31-20-15(22)7-12(8-16(20)23)9-19(28)25(24)17(5-6-26)21(29)30/h3-4,7-8,10-11,17,26-27H,5-6,9H2,1-2H3,(H,29,30).
What are the key properties of 2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]-iodoamino]-4-hydroxybutanoic acid?
2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]-iodoamino]-4-hydroxybutanoic acid has a molecular weight of 671.12 g/mol, XLogP of 5.39, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]-iodoamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 87656600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).