methyl 6-[2,5-diiodo-4-(6-methoxy-6-oxohexoxy)phenoxy]hexanoate

C20H28I2O6 — CID 102442509

IUPACmethyl 6-[2,5-diiodo-4-(6-methoxy-6-oxohexoxy)phenoxy]hexanoate
SMILESCOC(=O)CCCCCOc1cc(I)c(OCCCCCC(=O)OC)cc1I
InChIInChI=1S/C20H28I2O6/c1-25-19(23)9-5-3-7-11-27-17-13-16(22)18(14-15(17)21)28-12-8-4-6-10-20(24)26-2/h13-14H,3-12H2,1-2H3
InChIKeyYBEFCERIHCPYEN-UHFFFAOYSA-N
MW618.25 g/mol
LogP5.12
Rot. Bonds14

About methyl 6-[2,5-diiodo-4-(6-methoxy-6-oxohexoxy)phenoxy]hexanoate

methyl 6-[2,5-diiodo-4-(6-methoxy-6-oxohexoxy)phenoxy]hexanoate (PubChem CID 102442509) has the molecular formula C20H28I2O6 and a molecular weight of 618.25 g/mol. Its IUPAC name is methyl 6-[2,5-diiodo-4-(6-methoxy-6-oxohexoxy)phenoxy]hexanoate.

Molecular Properties

Compound Namemethyl 6-[2,5-diiodo-4-(6-methoxy-6-oxohexoxy)phenoxy]hexanoate
PubChem CID102442509
Molecular FormulaC20H28I2O6
Molecular Weight618.25 g/mol
Exact Mass618.00
IUPAC Namemethyl 6-[2,5-diiodo-4-(6-methoxy-6-oxohexoxy)phenoxy]hexanoate
SMILESCOC(=O)CCCCCOc1cc(I)c(OCCCCCC(=O)OC)cc1I
InChIInChI=1S/C20H28I2O6/c1-25-19(23)9-5-3-7-11-27-17-13-16(22)18(14-15(17)21)28-12-8-4-6-10-20(24)26-2/h13-14H,3-12H2,1-2H3
InChIKeyYBEFCERIHCPYEN-UHFFFAOYSA-N
XLogP5.12
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.25
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[2,5-diiodo-4-(6-methoxy-6-oxohexoxy)phenoxy]hexanoate with MolForge

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Related Compounds

methyl 11-(4-iodophenoxy)undecanoate
CID 58773804
methyl 4-formyl-3,5-bis(11-methoxy-11-oxoundecoxy)benzoate
CID 15432843
dimethyl dotriacontanedioate
CID 14325565
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076
dimethyl 9-oxooctadecanedioate
CID 544455
N-(2,5-diheptoxy-4-iodophenyl)acetamide
CID 139913826
methyl 5-(3-bromo-2-methylphenoxy)pentanoate
CID 170323620
methyl 6-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylphenoxy]hexanoate
CID 159607965
methyl 6-(2-fluoro-5-propan-2-ylphenoxy)hexanoate
CID 59134665
methyl 4-(2,4-dibromophenoxy)butanoate
CID 43378226

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2,5-diiodo-4-(6-methoxy-6-oxohexoxy)phenoxy]hexanoate?
The IUPAC name of methyl 6-[2,5-diiodo-4-(6-methoxy-6-oxohexoxy)phenoxy]hexanoate (CID 102442509) is methyl 6-[2,5-diiodo-4-(6-methoxy-6-oxohexoxy)phenoxy]hexanoate.
What is the SMILES notation for methyl 6-[2,5-diiodo-4-(6-methoxy-6-oxohexoxy)phenoxy]hexanoate?
The canonical SMILES for methyl 6-[2,5-diiodo-4-(6-methoxy-6-oxohexoxy)phenoxy]hexanoate is COC(=O)CCCCCOc1cc(I)c(OCCCCCC(=O)OC)cc1I.
What is the InChIKey of methyl 6-[2,5-diiodo-4-(6-methoxy-6-oxohexoxy)phenoxy]hexanoate?
The InChIKey is YBEFCERIHCPYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28I2O6/c1-25-19(23)9-5-3-7-11-27-17-13-16(22)18(14-15(17)21)28-12-8-4-6-10-20(24)26-2/h13-14H,3-12H2,1-2H3.
What are the key properties of methyl 6-[2,5-diiodo-4-(6-methoxy-6-oxohexoxy)phenoxy]hexanoate?
methyl 6-[2,5-diiodo-4-(6-methoxy-6-oxohexoxy)phenoxy]hexanoate has a molecular weight of 618.25 g/mol, XLogP of 5.12, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2,5-diiodo-4-(6-methoxy-6-oxohexoxy)phenoxy]hexanoate is sourced from PubChem (CID 102442509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).