1,3-diiodo-5-(methoxymethyl)-2-(4-methoxyphenoxy)benzene;[3,5-diiodo-4-(4-methoxyphenoxy)phenyl]methanol

C29H26I4O6 — CID 158421267

IUPAC1,3-diiodo-5-(methoxymethyl)-2-(4-methoxyphenoxy)benzene;[3,5-diiodo-4-(4-methoxyphenoxy)phenyl]methanol
SMILESCOCc1cc(I)c(Oc2ccc(OC)cc2)c(I)c1.COc1ccc(Oc2c(I)cc(CO)cc2I)cc1
InChIInChI=1S/C15H14I2O3.C14H12I2O3/c1-18-9-10-7-13(16)15(14(17)8-10)20-12-5-3-11(19-2)4-6-12;1-18-10-2-4-11(5-3-10)19-14-12(15)6-9(8-17)7-13(14)16/h3-8H,9H2,1-2H3;2-7,17H,8H2,1H3
InChIKeyHANCTZMLSISPDR-UHFFFAOYSA-N
MW978.14 g/mol
LogP9.03
Rot. Bonds9

About 1,3-diiodo-5-(methoxymethyl)-2-(4-methoxyphenoxy)benzene;[3,5-diiodo-4-(4-methoxyphenoxy)phenyl]methanol

1,3-diiodo-5-(methoxymethyl)-2-(4-methoxyphenoxy)benzene;[3,5-diiodo-4-(4-methoxyphenoxy)phenyl]methanol (PubChem CID 158421267) has the molecular formula C29H26I4O6 and a molecular weight of 978.14 g/mol. Its IUPAC name is 1,3-diiodo-5-(methoxymethyl)-2-(4-methoxyphenoxy)benzene;[3,5-diiodo-4-(4-methoxyphenoxy)phenyl]methanol.

Molecular Properties

Compound Name1,3-diiodo-5-(methoxymethyl)-2-(4-methoxyphenoxy)benzene;[3,5-diiodo-4-(4-methoxyphenoxy)phenyl]methanol
PubChem CID158421267
Molecular FormulaC29H26I4O6
Molecular Weight978.14 g/mol
Exact Mass977.79
IUPAC Name1,3-diiodo-5-(methoxymethyl)-2-(4-methoxyphenoxy)benzene;[3,5-diiodo-4-(4-methoxyphenoxy)phenyl]methanol
SMILESCOCc1cc(I)c(Oc2ccc(OC)cc2)c(I)c1.COc1ccc(Oc2c(I)cc(CO)cc2I)cc1
InChIInChI=1S/C15H14I2O3.C14H12I2O3/c1-18-9-10-7-13(16)15(14(17)8-10)20-12-5-3-11(19-2)4-6-12;1-18-10-2-4-11(5-3-10)19-14-12(15)6-9(8-17)7-13(14)16/h3-8H,9H2,1-2H3;2-7,17H,8H2,1H3
InChIKeyHANCTZMLSISPDR-UHFFFAOYSA-N
XLogP9.03
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.14
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)methanol
CID 7738
4-[2,6-diiodo-4-(2-methylpropyl)phenoxy]phenol
CID 23386461
5-[[3,5-diiodo-4-(4-methoxyphenoxy)phenyl]methyl]-5-methylimidazolidine-2,4-dione
CID 134990734
[4-methoxy-3,5-bis[(4-methoxyphenyl)methyl]phenyl]methanol
CID 73213834
[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenyl]methanol
CID 90128560
cycloheptane;(4-methoxyphenyl)methanol
CID 142801335
[3,5-bis[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methanol
CID 101100720
(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methanol
CID 45371684
2-[4-(3,5-dimethylphenoxy)-3,5-diiodophenyl]ethanol
CID 125466442
ethene;[3-(hydroxymethyl)-5-methoxyphenyl]methanol
CID 144848774
cumene;1-(methoxymethyl)-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(4-propan-2-ylphenyl)methanol
CID 157414153
5-(methoxymethyl)-2-(4-methoxyphenoxy)pyridine
CID 143812983

Frequently Asked Questions

What is the IUPAC name of 1,3-diiodo-5-(methoxymethyl)-2-(4-methoxyphenoxy)benzene;[3,5-diiodo-4-(4-methoxyphenoxy)phenyl]methanol?
The IUPAC name of 1,3-diiodo-5-(methoxymethyl)-2-(4-methoxyphenoxy)benzene;[3,5-diiodo-4-(4-methoxyphenoxy)phenyl]methanol (CID 158421267) is 1,3-diiodo-5-(methoxymethyl)-2-(4-methoxyphenoxy)benzene;[3,5-diiodo-4-(4-methoxyphenoxy)phenyl]methanol.
What is the SMILES notation for 1,3-diiodo-5-(methoxymethyl)-2-(4-methoxyphenoxy)benzene;[3,5-diiodo-4-(4-methoxyphenoxy)phenyl]methanol?
The canonical SMILES for 1,3-diiodo-5-(methoxymethyl)-2-(4-methoxyphenoxy)benzene;[3,5-diiodo-4-(4-methoxyphenoxy)phenyl]methanol is COCc1cc(I)c(Oc2ccc(OC)cc2)c(I)c1.COc1ccc(Oc2c(I)cc(CO)cc2I)cc1.
What is the InChIKey of 1,3-diiodo-5-(methoxymethyl)-2-(4-methoxyphenoxy)benzene;[3,5-diiodo-4-(4-methoxyphenoxy)phenyl]methanol?
The InChIKey is HANCTZMLSISPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14I2O3.C14H12I2O3/c1-18-9-10-7-13(16)15(14(17)8-10)20-12-5-3-11(19-2)4-6-12;1-18-10-2-4-11(5-3-10)19-14-12(15)6-9(8-17)7-13(14)16/h3-8H,9H2,1-2H3;2-7,17H,8H2,1H3.
What are the key properties of 1,3-diiodo-5-(methoxymethyl)-2-(4-methoxyphenoxy)benzene;[3,5-diiodo-4-(4-methoxyphenoxy)phenyl]methanol?
1,3-diiodo-5-(methoxymethyl)-2-(4-methoxyphenoxy)benzene;[3,5-diiodo-4-(4-methoxyphenoxy)phenyl]methanol has a molecular weight of 978.14 g/mol, XLogP of 9.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diiodo-5-(methoxymethyl)-2-(4-methoxyphenoxy)benzene;[3,5-diiodo-4-(4-methoxyphenoxy)phenyl]methanol is sourced from PubChem (CID 158421267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).