[2,6-diiodo-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid

C21H27I2O6P — CID 87487379

IUPAC[2,6-diiodo-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
SMILESCOCOc1ccc(Cc2c(C)c(I)c(OCP(=O)(O)O)c(I)c2C)cc1C(C)C
InChIInChI=1S/C21H27I2O6P/c1-12(2)16-8-15(6-7-18(16)28-10-27-5)9-17-13(3)19(22)21(20(23)14(17)4)29-11-30(24,25)26/h6-8,12H,9-11H2,1-5H3,(H2,24,25,26)
InChIKeyMZUMRQWKNNRPOO-UHFFFAOYSA-N
MW660.22 g/mol
LogP5.72
Rot. Bonds9

About [2,6-diiodo-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid

[2,6-diiodo-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid (PubChem CID 87487379) has the molecular formula C21H27I2O6P and a molecular weight of 660.22 g/mol. Its IUPAC name is [2,6-diiodo-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid.

Molecular Properties

Compound Name[2,6-diiodo-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
PubChem CID87487379
Molecular FormulaC21H27I2O6P
Molecular Weight660.22 g/mol
Exact Mass659.96
IUPAC Name[2,6-diiodo-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
SMILESCOCOc1ccc(Cc2c(C)c(I)c(OCP(=O)(O)O)c(I)c2C)cc1C(C)C
InChIInChI=1S/C21H27I2O6P/c1-12(2)16-8-15(6-7-18(16)28-10-27-5)9-17-13(3)19(22)21(20(23)14(17)4)29-11-30(24,25)26/h6-8,12H,9-11H2,1-5H3,(H2,24,25,26)
InChIKeyMZUMRQWKNNRPOO-UHFFFAOYSA-N
XLogP5.72
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.22
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-(bromomethyl)-2-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-1,3-dimethylbenzene
CID 66762412
[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 68534294
[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenoxy]methylphosphonic acid
CID 68814131
ethane;[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 143340369
4-(methoxymethoxy)-3-propan-2-ylbenzoic acid
CID 164892352
3-[4-[[4-(methoxymethoxy)-3-methylsulfanylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
CID 66642918
4-(methoxymethoxy)-2-methyl-5-propan-2-ylaniline
CID 65365399
4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 162464815
[3,5-dichloro-4-(4-hydroxy-2-propan-2-ylphenoxy)phenoxy]methylphosphonic acid
CID 141114258
3-[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
CID 66642993
[4-[(4-hydroxy-3-methylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 25150124
3-iodo-1-(methoxymethoxy)-2,4-dimethylbenzene
CID 171397463

Frequently Asked Questions

What is the IUPAC name of [2,6-diiodo-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The IUPAC name of [2,6-diiodo-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid (CID 87487379) is [2,6-diiodo-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid.
What is the SMILES notation for [2,6-diiodo-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The canonical SMILES for [2,6-diiodo-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid is COCOc1ccc(Cc2c(C)c(I)c(OCP(=O)(O)O)c(I)c2C)cc1C(C)C.
What is the InChIKey of [2,6-diiodo-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The InChIKey is MZUMRQWKNNRPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27I2O6P/c1-12(2)16-8-15(6-7-18(16)28-10-27-5)9-17-13(3)19(22)21(20(23)14(17)4)29-11-30(24,25)26/h6-8,12H,9-11H2,1-5H3,(H2,24,25,26).
What are the key properties of [2,6-diiodo-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
[2,6-diiodo-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid has a molecular weight of 660.22 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-diiodo-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid is sourced from PubChem (CID 87487379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).