4-[2,6-diiodo-4-(2-methylpropyl)phenoxy]benzoate;formaldehyde;(2S)-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-2-(3-methylbutylamino)propanoate

C38H39I4NO8-2 — CID 158248705

IUPAC4-[2,6-diiodo-4-(2-methylpropyl)phenoxy]benzoate;formaldehyde;(2S)-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-2-(3-methylbutylamino)propanoate
SMILESC=O.CC(C)CCN[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)[O-].CC(C)Cc1cc(I)c(Oc2ccc(C(=O)[O-])cc2)c(I)c1
InChIInChI=1S/C20H23I2NO4.C17H16I2O3.CH2O/c1-12(2)7-8-23-18(20(25)26)11-13-9-16(21)19(17(22)10-13)27-15-5-3-14(24)4-6-15;1-10(2)7-11-8-14(18)16(15(19)9-11)22-13-5-3-12(4-6-13)17(20)21;1-2/h3-6,9-10,12,18,23-24H,7-8,11H2,1-2H3,(H,25,26);3-6,8-10H,7H2,1-2H3,(H,20,21);1H2/p-2/t18-;;/m0../s1
InChIKeyGGLFBGVAYQDODJ-NTEVMMBTSA-L
MW1145.34 g/mol
LogP7.76
Rot. Bonds14

About 4-[2,6-diiodo-4-(2-methylpropyl)phenoxy]benzoate;formaldehyde;(2S)-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-2-(3-methylbutylamino)propanoate

4-[2,6-diiodo-4-(2-methylpropyl)phenoxy]benzoate;formaldehyde;(2S)-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-2-(3-methylbutylamino)propanoate (PubChem CID 158248705) has the molecular formula C38H39I4NO8-2 and a molecular weight of 1145.34 g/mol. Its IUPAC name is 4-[2,6-diiodo-4-(2-methylpropyl)phenoxy]benzoate;formaldehyde;(2S)-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-2-(3-methylbutylamino)propanoate.

Molecular Properties

Compound Name4-[2,6-diiodo-4-(2-methylpropyl)phenoxy]benzoate;formaldehyde;(2S)-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-2-(3-methylbutylamino)propanoate
PubChem CID158248705
Molecular FormulaC38H39I4NO8-2
Molecular Weight1145.34 g/mol
Exact Mass1144.89
IUPAC Name4-[2,6-diiodo-4-(2-methylpropyl)phenoxy]benzoate;formaldehyde;(2S)-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-2-(3-methylbutylamino)propanoate
SMILESC=O.CC(C)CCN[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)[O-].CC(C)Cc1cc(I)c(Oc2ccc(C(=O)[O-])cc2)c(I)c1
InChIInChI=1S/C20H23I2NO4.C17H16I2O3.CH2O/c1-12(2)7-8-23-18(20(25)26)11-13-9-16(21)19(17(22)10-13)27-15-5-3-14(24)4-6-15;1-10(2)7-11-8-14(18)16(15(19)9-11)22-13-5-3-12(4-6-13)17(20)21;1-2/h3-6,9-10,12,18,23-24H,7-8,11H2,1-2H3,(H,25,26);3-6,8-10H,7H2,1-2H3,(H,20,21);1H2/p-2/t18-;;/m0../s1
InChIKeyGGLFBGVAYQDODJ-NTEVMMBTSA-L
XLogP7.76
TPSA148.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001145.34
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-diiodo-4-(2-methylpropyl)phenoxy]benzoate;formaldehyde;(2S)-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-2-(3-methylbutylamino)propanoate?
The IUPAC name of 4-[2,6-diiodo-4-(2-methylpropyl)phenoxy]benzoate;formaldehyde;(2S)-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-2-(3-methylbutylamino)propanoate (CID 158248705) is 4-[2,6-diiodo-4-(2-methylpropyl)phenoxy]benzoate;formaldehyde;(2S)-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-2-(3-methylbutylamino)propanoate.
What is the SMILES notation for 4-[2,6-diiodo-4-(2-methylpropyl)phenoxy]benzoate;formaldehyde;(2S)-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-2-(3-methylbutylamino)propanoate?
The canonical SMILES for 4-[2,6-diiodo-4-(2-methylpropyl)phenoxy]benzoate;formaldehyde;(2S)-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-2-(3-methylbutylamino)propanoate is C=O.CC(C)CCN[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)[O-].CC(C)Cc1cc(I)c(Oc2ccc(C(=O)[O-])cc2)c(I)c1.
What is the InChIKey of 4-[2,6-diiodo-4-(2-methylpropyl)phenoxy]benzoate;formaldehyde;(2S)-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-2-(3-methylbutylamino)propanoate?
The InChIKey is GGLFBGVAYQDODJ-NTEVMMBTSA-L. The full InChI is InChI=1S/C20H23I2NO4.C17H16I2O3.CH2O/c1-12(2)7-8-23-18(20(25)26)11-13-9-16(21)19(17(22)10-13)27-15-5-3-14(24)4-6-15;1-10(2)7-11-8-14(18)16(15(19)9-11)22-13-5-3-12(4-6-13)17(20)21;1-2/h3-6,9-10,12,18,23-24H,7-8,11H2,1-2H3,(H,25,26);3-6,8-10H,7H2,1-2H3,(H,20,21);1H2/p-2/t18-;;/m0../s1.
What are the key properties of 4-[2,6-diiodo-4-(2-methylpropyl)phenoxy]benzoate;formaldehyde;(2S)-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-2-(3-methylbutylamino)propanoate?
4-[2,6-diiodo-4-(2-methylpropyl)phenoxy]benzoate;formaldehyde;(2S)-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-2-(3-methylbutylamino)propanoate has a molecular weight of 1145.34 g/mol, XLogP of 7.76, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-diiodo-4-(2-methylpropyl)phenoxy]benzoate;formaldehyde;(2S)-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-2-(3-methylbutylamino)propanoate is sourced from PubChem (CID 158248705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).