butyl 2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetate

C18H17I3O4 — CID 121230787

IUPACbutyl 2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetate
SMILESCCCCOC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIInChI=1S/C18H17I3O4/c1-2-3-6-24-17(23)9-11-7-14(20)18(15(21)8-11)25-12-4-5-16(22)13(19)10-12/h4-5,7-8,10,22H,2-3,6,9H2,1H3
InChIKeyYMRWXBGVGDQQHQ-UHFFFAOYSA-N
MW678.04 g/mol
LogP5.88
Rot. Bonds7

About butyl 2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetate

butyl 2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetate (PubChem CID 121230787) has the molecular formula C18H17I3O4 and a molecular weight of 678.04 g/mol. Its IUPAC name is butyl 2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetate.

Molecular Properties

Compound Namebutyl 2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetate
PubChem CID121230787
Molecular FormulaC18H17I3O4
Molecular Weight678.04 g/mol
Exact Mass677.83
IUPAC Namebutyl 2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetate
SMILESCCCCOC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIInChI=1S/C18H17I3O4/c1-2-3-6-24-17(23)9-11-7-14(20)18(15(21)8-11)25-12-4-5-16(22)13(19)10-12/h4-5,7-8,10,22H,2-3,6,9H2,1H3
InChIKeyYMRWXBGVGDQQHQ-UHFFFAOYSA-N
XLogP5.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.04
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetate?
The IUPAC name of butyl 2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetate (CID 121230787) is butyl 2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetate.
What is the SMILES notation for butyl 2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetate?
The canonical SMILES for butyl 2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetate is CCCCOC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1.
What is the InChIKey of butyl 2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetate?
The InChIKey is YMRWXBGVGDQQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17I3O4/c1-2-3-6-24-17(23)9-11-7-14(20)18(15(21)8-11)25-12-4-5-16(22)13(19)10-12/h4-5,7-8,10,22H,2-3,6,9H2,1H3.
What are the key properties of butyl 2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetate?
butyl 2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetate has a molecular weight of 678.04 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetate is sourced from PubChem (CID 121230787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).