methyl 2-[3-iodo-4-[4-(methoxymethoxy)phenoxy]phenyl]acetate

C17H17IO5 — CID 11568117

IUPACmethyl 2-[3-iodo-4-[4-(methoxymethoxy)phenoxy]phenyl]acetate
SMILESCOCOc1ccc(Oc2ccc(CC(=O)OC)cc2I)cc1
InChIInChI=1S/C17H17IO5/c1-20-11-22-13-4-6-14(7-5-13)23-16-8-3-12(9-15(16)18)10-17(19)21-2/h3-9H,10-11H2,1-2H3
InChIKeyARUGRBZLGZRMPP-UHFFFAOYSA-N
MW428.22 g/mol
LogP3.78
Rot. Bonds7

About methyl 2-[3-iodo-4-[4-(methoxymethoxy)phenoxy]phenyl]acetate

methyl 2-[3-iodo-4-[4-(methoxymethoxy)phenoxy]phenyl]acetate (PubChem CID 11568117) has the molecular formula C17H17IO5 and a molecular weight of 428.22 g/mol. Its IUPAC name is methyl 2-[3-iodo-4-[4-(methoxymethoxy)phenoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-iodo-4-[4-(methoxymethoxy)phenoxy]phenyl]acetate
PubChem CID11568117
Molecular FormulaC17H17IO5
Molecular Weight428.22 g/mol
Exact Mass428.01
IUPAC Namemethyl 2-[3-iodo-4-[4-(methoxymethoxy)phenoxy]phenyl]acetate
SMILESCOCOc1ccc(Oc2ccc(CC(=O)OC)cc2I)cc1
InChIInChI=1S/C17H17IO5/c1-20-11-22-13-4-6-14(7-5-13)23-16-8-3-12(9-15(16)18)10-17(19)21-2/h3-9H,10-11H2,1-2H3
InChIKeyARUGRBZLGZRMPP-UHFFFAOYSA-N
XLogP3.78
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.22
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-amino-3-iodophenyl)acetate
CID 46941390
2-iodo-4-methoxy-1-(methoxymethoxy)benzene
CID 171366957
methyl 2-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]acetate
CID 134307216
N-[2-[4-(4-hydroxyphenoxy)-3-iodophenyl]ethyl]acetamide
CID 102457343
2-(3-iodo-4-methoxyphenyl)acetic acid
CID 13353983
1-[3-hydroxy-4-(methoxymethoxy)phenyl]propan-2-one
CID 154190128
1-bromo-3-(4-ethoxy-3-iodophenyl)propan-2-one
CID 134616783
methyl 2-[4-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]acetate
CID 55400234
methyl 2-[4-[3-[[5-(methoxymethoxy)-2,3-dihydro-1-benzofuran-6-yl]oxy]propoxy]phenyl]acetate
CID 14484939
4-[2-iodo-4-[2-(methylamino)ethyl]phenoxy]phenol;hydrochloride
CID 11689968
1,4-bis(methoxymethoxy)benzene
CID 542643
2-[4-(methoxymethoxy)phenyl]ethanol
CID 16638841

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-iodo-4-[4-(methoxymethoxy)phenoxy]phenyl]acetate?
The IUPAC name of methyl 2-[3-iodo-4-[4-(methoxymethoxy)phenoxy]phenyl]acetate (CID 11568117) is methyl 2-[3-iodo-4-[4-(methoxymethoxy)phenoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-iodo-4-[4-(methoxymethoxy)phenoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[3-iodo-4-[4-(methoxymethoxy)phenoxy]phenyl]acetate is COCOc1ccc(Oc2ccc(CC(=O)OC)cc2I)cc1.
What is the InChIKey of methyl 2-[3-iodo-4-[4-(methoxymethoxy)phenoxy]phenyl]acetate?
The InChIKey is ARUGRBZLGZRMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IO5/c1-20-11-22-13-4-6-14(7-5-13)23-16-8-3-12(9-15(16)18)10-17(19)21-2/h3-9H,10-11H2,1-2H3.
What are the key properties of methyl 2-[3-iodo-4-[4-(methoxymethoxy)phenoxy]phenyl]acetate?
methyl 2-[3-iodo-4-[4-(methoxymethoxy)phenoxy]phenyl]acetate has a molecular weight of 428.22 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-iodo-4-[4-(methoxymethoxy)phenoxy]phenyl]acetate is sourced from PubChem (CID 11568117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).