4-[4-hydroxy-3-iodo-5-(2-methylheptan-2-yl)phenoxy]-3,5-diiodobenzoic acid

C21H23I3O4 — CID 58245259

IUPAC4-[4-hydroxy-3-iodo-5-(2-methylheptan-2-yl)phenoxy]-3,5-diiodobenzoic acid
SMILESCCCCCC(C)(C)c1cc(Oc2c(I)cc(C(=O)O)cc2I)cc(I)c1O
InChIInChI=1S/C21H23I3O4/c1-4-5-6-7-21(2,3)14-10-13(11-15(22)18(14)25)28-19-16(23)8-12(20(26)27)9-17(19)24/h8-11,25H,4-7H2,1-3H3,(H,26,27)
InChIKeyZCWOZTAHJRXXII-UHFFFAOYSA-N
MW720.12 g/mol
LogP7.55
Rot. Bonds8

About 4-[4-hydroxy-3-iodo-5-(2-methylheptan-2-yl)phenoxy]-3,5-diiodobenzoic acid

4-[4-hydroxy-3-iodo-5-(2-methylheptan-2-yl)phenoxy]-3,5-diiodobenzoic acid (PubChem CID 58245259) has the molecular formula C21H23I3O4 and a molecular weight of 720.12 g/mol. Its IUPAC name is 4-[4-hydroxy-3-iodo-5-(2-methylheptan-2-yl)phenoxy]-3,5-diiodobenzoic acid.

Molecular Properties

Compound Name4-[4-hydroxy-3-iodo-5-(2-methylheptan-2-yl)phenoxy]-3,5-diiodobenzoic acid
PubChem CID58245259
Molecular FormulaC21H23I3O4
Molecular Weight720.12 g/mol
Exact Mass719.87
IUPAC Name4-[4-hydroxy-3-iodo-5-(2-methylheptan-2-yl)phenoxy]-3,5-diiodobenzoic acid
SMILESCCCCCC(C)(C)c1cc(Oc2c(I)cc(C(=O)O)cc2I)cc(I)c1O
InChIInChI=1S/C21H23I3O4/c1-4-5-6-7-21(2,3)14-10-13(11-15(22)18(14)25)28-19-16(23)8-12(20(26)27)9-17(19)24/h8-11,25H,4-7H2,1-3H3,(H,26,27)
InChIKeyZCWOZTAHJRXXII-UHFFFAOYSA-N
XLogP7.55
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.12
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid
CID 54423476
4-hydroxy-3,5-diiodobenzoic acid
CID 12065
2-hydroxy-3,5-bis(2-methyloctan-2-yl)benzoic acid
CID 22345991
2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid;methane
CID 158922193
3,5-diiodo-4-phenoxybenzoic acid
CID 54460981
2,5-dihydroxy-4-(2-methylheptan-2-yl)benzoic acid
CID 54329774
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-N-pentylpropanamide
CID 173414328
4-ethoxy-3,5-diiodobenzoic acid
CID 91972425
ethyl (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoate
CID 22804864
3,6-bis(2-methylheptan-2-yl)benzene-1,2-diol
CID 54503359
2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetamide
CID 71587580
1,3,5-tris[1-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl]-1,3,5-triazinane-2,4,6-trione
CID 139806116

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-3-iodo-5-(2-methylheptan-2-yl)phenoxy]-3,5-diiodobenzoic acid?
The IUPAC name of 4-[4-hydroxy-3-iodo-5-(2-methylheptan-2-yl)phenoxy]-3,5-diiodobenzoic acid (CID 58245259) is 4-[4-hydroxy-3-iodo-5-(2-methylheptan-2-yl)phenoxy]-3,5-diiodobenzoic acid.
What is the SMILES notation for 4-[4-hydroxy-3-iodo-5-(2-methylheptan-2-yl)phenoxy]-3,5-diiodobenzoic acid?
The canonical SMILES for 4-[4-hydroxy-3-iodo-5-(2-methylheptan-2-yl)phenoxy]-3,5-diiodobenzoic acid is CCCCCC(C)(C)c1cc(Oc2c(I)cc(C(=O)O)cc2I)cc(I)c1O.
What is the InChIKey of 4-[4-hydroxy-3-iodo-5-(2-methylheptan-2-yl)phenoxy]-3,5-diiodobenzoic acid?
The InChIKey is ZCWOZTAHJRXXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23I3O4/c1-4-5-6-7-21(2,3)14-10-13(11-15(22)18(14)25)28-19-16(23)8-12(20(26)27)9-17(19)24/h8-11,25H,4-7H2,1-3H3,(H,26,27).
What are the key properties of 4-[4-hydroxy-3-iodo-5-(2-methylheptan-2-yl)phenoxy]-3,5-diiodobenzoic acid?
4-[4-hydroxy-3-iodo-5-(2-methylheptan-2-yl)phenoxy]-3,5-diiodobenzoic acid has a molecular weight of 720.12 g/mol, XLogP of 7.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-3-iodo-5-(2-methylheptan-2-yl)phenoxy]-3,5-diiodobenzoic acid is sourced from PubChem (CID 58245259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).