methyl 4-(3,5-diiodo-4-methoxyphenoxy)-3,5-diiodobenzoate

C15H10I4O4 — CID 24782985

IUPACmethyl 4-(3,5-diiodo-4-methoxyphenoxy)-3,5-diiodobenzoate
SMILESCOC(=O)c1cc(I)c(Oc2cc(I)c(OC)c(I)c2)c(I)c1
InChIInChI=1S/C15H10I4O4/c1-21-13-11(18)5-8(6-12(13)19)23-14-9(16)3-7(4-10(14)17)15(20)22-2/h3-6H,1-2H3
InChIKeyOVMSUHABIWJPJM-UHFFFAOYSA-N
MW761.86 g/mol
LogP5.69
Rot. Bonds4

About methyl 4-(3,5-diiodo-4-methoxyphenoxy)-3,5-diiodobenzoate

methyl 4-(3,5-diiodo-4-methoxyphenoxy)-3,5-diiodobenzoate (PubChem CID 24782985) has the molecular formula C15H10I4O4 and a molecular weight of 761.86 g/mol. Its IUPAC name is methyl 4-(3,5-diiodo-4-methoxyphenoxy)-3,5-diiodobenzoate.

Molecular Properties

Compound Namemethyl 4-(3,5-diiodo-4-methoxyphenoxy)-3,5-diiodobenzoate
PubChem CID24782985
Molecular FormulaC15H10I4O4
Molecular Weight761.86 g/mol
Exact Mass761.68
IUPAC Namemethyl 4-(3,5-diiodo-4-methoxyphenoxy)-3,5-diiodobenzoate
SMILESCOC(=O)c1cc(I)c(Oc2cc(I)c(OC)c(I)c2)c(I)c1
InChIInChI=1S/C15H10I4O4/c1-21-13-11(18)5-8(6-12(13)19)23-14-9(16)3-7(4-10(14)17)15(20)22-2/h3-6H,1-2H3
InChIKeyOVMSUHABIWJPJM-UHFFFAOYSA-N
XLogP5.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.86
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-chloro-4-methoxyphenoxy)-3,5-diiodobenzoate
CID 15462368
methyl 3-iodo-2,5-dimethoxybenzoate
CID 134648385
methyl 4-hydroxy-3-iodo-5-methoxybenzoate
CID 53426739
methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
CID 91689901
3,5-diiodo-4-phenoxybenzoic acid
CID 54460981
methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate
CID 11375867
dimethyl 5-(4-amino-2,6-dibromophenoxy)benzene-1,3-dicarboxylate
CID 21252421
3-fluoro-5-iodo-4-methylbenzoic acid;methyl 3-fluoro-5-iodo-4-methylbenzoate
CID 143369201
2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid;methane
CID 158922193
methyl 3-iodo-2-methoxy-5-methylsulfonylbenzoate
CID 19598086
N-butyl-3,5-diiodo-4-methoxybenzamide
CID 24834302
methyl 3-formyl-4-hydroxy-5-iodobenzoate
CID 86251227

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-diiodo-4-methoxyphenoxy)-3,5-diiodobenzoate?
The IUPAC name of methyl 4-(3,5-diiodo-4-methoxyphenoxy)-3,5-diiodobenzoate (CID 24782985) is methyl 4-(3,5-diiodo-4-methoxyphenoxy)-3,5-diiodobenzoate.
What is the SMILES notation for methyl 4-(3,5-diiodo-4-methoxyphenoxy)-3,5-diiodobenzoate?
The canonical SMILES for methyl 4-(3,5-diiodo-4-methoxyphenoxy)-3,5-diiodobenzoate is COC(=O)c1cc(I)c(Oc2cc(I)c(OC)c(I)c2)c(I)c1.
What is the InChIKey of methyl 4-(3,5-diiodo-4-methoxyphenoxy)-3,5-diiodobenzoate?
The InChIKey is OVMSUHABIWJPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10I4O4/c1-21-13-11(18)5-8(6-12(13)19)23-14-9(16)3-7(4-10(14)17)15(20)22-2/h3-6H,1-2H3.
What are the key properties of methyl 4-(3,5-diiodo-4-methoxyphenoxy)-3,5-diiodobenzoate?
methyl 4-(3,5-diiodo-4-methoxyphenoxy)-3,5-diiodobenzoate has a molecular weight of 761.86 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-diiodo-4-methoxyphenoxy)-3,5-diiodobenzoate is sourced from PubChem (CID 24782985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).