1-chloro-2-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]benzene

C14H20ClIO3 — CID 103405085

IUPAC1-chloro-2-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]benzene
SMILESCOCCOCCCOC(CI)c1ccccc1Cl
InChIInChI=1S/C14H20ClIO3/c1-17-9-10-18-7-4-8-19-14(11-16)12-5-2-3-6-13(12)15/h2-3,5-6,14H,4,7-11H2,1H3
InChIKeyNMTWGDICZZMWOM-UHFFFAOYSA-N
MW398.67 g/mol
LogP3.89
Rot. Bonds10

About 1-chloro-2-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]benzene

1-chloro-2-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]benzene (PubChem CID 103405085) has the molecular formula C14H20ClIO3 and a molecular weight of 398.67 g/mol. Its IUPAC name is 1-chloro-2-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]benzene.

Molecular Properties

Compound Name1-chloro-2-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]benzene
PubChem CID103405085
Molecular FormulaC14H20ClIO3
Molecular Weight398.67 g/mol
Exact Mass398.01
IUPAC Name1-chloro-2-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]benzene
SMILESCOCCOCCCOC(CI)c1ccccc1Cl
InChIInChI=1S/C14H20ClIO3/c1-17-9-10-18-7-4-8-19-14(11-16)12-5-2-3-6-13(12)15/h2-3,5-6,14H,4,7-11H2,1H3
InChIKeyNMTWGDICZZMWOM-UHFFFAOYSA-N
XLogP3.89
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.67
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-[2-bromo-1-[2-(3-methoxypropoxy)ethoxy]ethyl]-2-chlorobenzene
CID 103180209
1-chloro-2-[1-(2-ethoxyethoxy)-2-iodoethyl]benzene
CID 114772636
2-(2-chlorophenyl)-2-[2-(3-methoxypropoxy)ethoxy]-N-methylethanamine
CID 103180434
1-chloro-2-(2-iodo-1-propoxyethyl)benzene
CID 114772032
1-chloro-2-[2-iodo-1-(3-phenylpropoxy)ethyl]benzene
CID 114773863
1-chloro-2-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene
CID 114774814
2-(2-chlorophenyl)-5-(2-methoxyethoxy)pentan-1-amine
CID 103412655
1-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-methoxybenzene
CID 103405052
2-(2-fluorophenyl)-2-[3-(2-methoxyethoxy)propoxy]ethanamine
CID 103401296
2-(2-fluorophenyl)-2-[3-(2-methoxyethoxy)propoxy]-N-methylethanamine
CID 103405175
1-[2-iodo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methylbenzene
CID 114775095
2-[3-(2-methoxyethoxy)propoxy]-N-methyl-2-phenylethanamine
CID 103405244

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]benzene?
The IUPAC name of 1-chloro-2-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]benzene (CID 103405085) is 1-chloro-2-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]benzene.
What is the SMILES notation for 1-chloro-2-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]benzene?
The canonical SMILES for 1-chloro-2-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]benzene is COCCOCCCOC(CI)c1ccccc1Cl.
What is the InChIKey of 1-chloro-2-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]benzene?
The InChIKey is NMTWGDICZZMWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClIO3/c1-17-9-10-18-7-4-8-19-14(11-16)12-5-2-3-6-13(12)15/h2-3,5-6,14H,4,7-11H2,1H3.
What are the key properties of 1-chloro-2-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]benzene?
1-chloro-2-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]benzene has a molecular weight of 398.67 g/mol, XLogP of 3.89, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]benzene is sourced from PubChem (CID 103405085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).