methyl 3-[2-[2-(3-carboniodidoylphenoxy)ethoxy]ethoxy]propanoate

C15H19IO6 — CID 166715986

IUPACmethyl 3-[2-[2-(3-carboniodidoylphenoxy)ethoxy]ethoxy]propanoate
SMILESCOC(=O)CCOCCOCCOc1cccc(C(=O)I)c1
InChIInChI=1S/C15H19IO6/c1-19-14(17)5-6-20-7-8-21-9-10-22-13-4-2-3-12(11-13)15(16)18/h2-4,11H,5-10H2,1H3
InChIKeyFCDPLXXFDHAXIN-UHFFFAOYSA-N
MW422.22 g/mol
LogP2.24
Rot. Bonds11

About methyl 3-[2-[2-(3-carboniodidoylphenoxy)ethoxy]ethoxy]propanoate

methyl 3-[2-[2-(3-carboniodidoylphenoxy)ethoxy]ethoxy]propanoate (PubChem CID 166715986) has the molecular formula C15H19IO6 and a molecular weight of 422.22 g/mol. Its IUPAC name is methyl 3-[2-[2-(3-carboniodidoylphenoxy)ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[2-(3-carboniodidoylphenoxy)ethoxy]ethoxy]propanoate
PubChem CID166715986
Molecular FormulaC15H19IO6
Molecular Weight422.22 g/mol
Exact Mass422.02
IUPAC Namemethyl 3-[2-[2-(3-carboniodidoylphenoxy)ethoxy]ethoxy]propanoate
SMILESCOC(=O)CCOCCOCCOc1cccc(C(=O)I)c1
InChIInChI=1S/C15H19IO6/c1-19-14(17)5-6-20-7-8-21-9-10-22-13-4-2-3-12(11-13)15(16)18/h2-4,11H,5-10H2,1H3
InChIKeyFCDPLXXFDHAXIN-UHFFFAOYSA-N
XLogP2.24
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.22
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[2-(3-carboniodidoylphenoxy)ethoxy]ethoxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(3-chlorophenoxy)propanoate
CID 28940074
methyl 3-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoate;hydrochloride
CID 164593161
methyl 3-[[3-[2-[2-(2-hydroxyethylamino)ethoxy]ethoxy]phenyl]methoxy]propanoate
CID 145491233
methyl 3-(3-fluorophenoxy)propanoate
CID 28889468
methyl 3-(2-fluoroethoxy)benzoate
CID 15058632
methyl 3-(2-iodoethoxy)benzoate
CID 10979673
methyl 6-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]hexanoate
CID 168970083
tert-butyl 3-(10-methoxy-10-oxodecoxy)benzoate
CID 67308434
3-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 63073270
3-(2-ethoxyethoxy)-N'-(3-ethoxypropanoyl)benzohydrazide
CID 17139800
3-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854768
dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 57387038

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-(3-carboniodidoylphenoxy)ethoxy]ethoxy]propanoate?
The IUPAC name of methyl 3-[2-[2-(3-carboniodidoylphenoxy)ethoxy]ethoxy]propanoate (CID 166715986) is methyl 3-[2-[2-(3-carboniodidoylphenoxy)ethoxy]ethoxy]propanoate.
What is the SMILES notation for methyl 3-[2-[2-(3-carboniodidoylphenoxy)ethoxy]ethoxy]propanoate?
The canonical SMILES for methyl 3-[2-[2-(3-carboniodidoylphenoxy)ethoxy]ethoxy]propanoate is COC(=O)CCOCCOCCOc1cccc(C(=O)I)c1.
What is the InChIKey of methyl 3-[2-[2-(3-carboniodidoylphenoxy)ethoxy]ethoxy]propanoate?
The InChIKey is FCDPLXXFDHAXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IO6/c1-19-14(17)5-6-20-7-8-21-9-10-22-13-4-2-3-12(11-13)15(16)18/h2-4,11H,5-10H2,1H3.
What are the key properties of methyl 3-[2-[2-(3-carboniodidoylphenoxy)ethoxy]ethoxy]propanoate?
methyl 3-[2-[2-(3-carboniodidoylphenoxy)ethoxy]ethoxy]propanoate has a molecular weight of 422.22 g/mol, XLogP of 2.24, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-(3-carboniodidoylphenoxy)ethoxy]ethoxy]propanoate is sourced from PubChem (CID 166715986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).