[1-iodo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]benzene

C16H25IO4 — CID 114775088

IUPAC[1-iodo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]benzene
SMILESCOCCOCCOCCOC(C)(CI)c1ccccc1
InChIInChI=1S/C16H25IO4/c1-16(14-17,15-6-4-3-5-7-15)21-13-12-20-11-10-19-9-8-18-2/h3-7H,8-14H2,1-2H3
InChIKeyJAAUZDJWKXMLNF-UHFFFAOYSA-N
MW408.28 g/mol
LogP3.03
Rot. Bonds12

About [1-iodo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]benzene

[1-iodo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]benzene (PubChem CID 114775088) has the molecular formula C16H25IO4 and a molecular weight of 408.28 g/mol. Its IUPAC name is [1-iodo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]benzene.

Molecular Properties

Compound Name[1-iodo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]benzene
PubChem CID114775088
Molecular FormulaC16H25IO4
Molecular Weight408.28 g/mol
Exact Mass408.08
IUPAC Name[1-iodo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]benzene
SMILESCOCCOCCOCCOC(C)(CI)c1ccccc1
InChIInChI=1S/C16H25IO4/c1-16(14-17,15-6-4-3-5-7-15)21-13-12-20-11-10-19-9-8-18-2/h3-7H,8-14H2,1-2H3
InChIKeyJAAUZDJWKXMLNF-UHFFFAOYSA-N
XLogP3.03
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzene;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane
CID 19879698
[1-chloro-2-(chloromethyl)-4-(2-methoxyethoxy)butan-2-yl]benzene
CID 79447335
2-[2-(2-methoxyethoxy)ethoxy]ethoxymethylbenzene
CID 15050635
2-(2-methoxyethoxy)ethylbenzene
CID 21135488
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylpropane
CID 134553507
methyl 2-(2-methoxyethylamino)-2-phenylpropanoate
CID 62541706
1-amino-4-(2-methoxyethoxy)-1-phenylbutan-1-ol
CID 19098989
2-amino-N-[2-(2-methoxyethoxy)ethyl]-2-phenylpropanamide
CID 55078489
3-[(1-iodo-2-phenylpropan-2-yl)oxymethyl]oxolane
CID 114773786
ethane;2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxybenzene
CID 154643071
2,2-bis(2-methoxyethoxy)-1,2-diphenylethanone
CID 14762562
CID 172826348
CID 172826348

Frequently Asked Questions

What is the IUPAC name of [1-iodo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]benzene?
The IUPAC name of [1-iodo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]benzene (CID 114775088) is [1-iodo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]benzene.
What is the SMILES notation for [1-iodo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]benzene?
The canonical SMILES for [1-iodo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]benzene is COCCOCCOCCOC(C)(CI)c1ccccc1.
What is the InChIKey of [1-iodo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]benzene?
The InChIKey is JAAUZDJWKXMLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25IO4/c1-16(14-17,15-6-4-3-5-7-15)21-13-12-20-11-10-19-9-8-18-2/h3-7H,8-14H2,1-2H3.
What are the key properties of [1-iodo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]benzene?
[1-iodo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]benzene has a molecular weight of 408.28 g/mol, XLogP of 3.03, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-iodo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]benzene is sourced from PubChem (CID 114775088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).