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

C15H23IO4 — CID 103405052

IUPAC1-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-methoxybenzene
SMILESCOCCOCCCOC(CI)c1cccc(OC)c1
InChIInChI=1S/C15H23IO4/c1-17-9-10-19-7-4-8-20-15(12-16)13-5-3-6-14(11-13)18-2/h3,5-6,11,15H,4,7-10,12H2,1-2H3
InChIKeyRLGSYKWGSOXTSJ-UHFFFAOYSA-N
MW394.25 g/mol
LogP3.24
Rot. Bonds11

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

1-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-methoxybenzene (PubChem CID 103405052) has the molecular formula C15H23IO4 and a molecular weight of 394.25 g/mol. Its IUPAC name is 1-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-methoxybenzene.

Molecular Properties

Compound Name1-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-methoxybenzene
PubChem CID103405052
Molecular FormulaC15H23IO4
Molecular Weight394.25 g/mol
Exact Mass394.06
IUPAC Name1-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-methoxybenzene
SMILESCOCCOCCCOC(CI)c1cccc(OC)c1
InChIInChI=1S/C15H23IO4/c1-17-9-10-19-7-4-8-20-15(12-16)13-5-3-6-14(11-13)18-2/h3,5-6,11,15H,4,7-10,12H2,1-2H3
InChIKeyRLGSYKWGSOXTSJ-UHFFFAOYSA-N
XLogP3.24
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 53.24
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

2-(3-methoxyphenyl)-2-[2-(3-methoxypropoxy)ethoxy]-N-methylethanamine
CID 103180506
1-[2-iodo-1-(2-methoxyethoxy)ethyl]-3-methylbenzene
CID 114773155
1-chloro-3-[2-iodo-1-(2-methoxyethoxy)ethyl]benzene
CID 114773109
1-[2-iodo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methylbenzene
CID 114775095
1-[2-bromo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-chlorobenzene
CID 103405049
2-[3-(2-methoxyethoxy)propoxy]-2-(4-methoxyphenyl)ethanamine
CID 103401308
1-chloro-2-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]benzene
CID 103405085
1-chloro-4-[[2-iodo-1-(3-methoxyphenyl)ethoxy]methyl]benzene
CID 114774472
2-(3-bromophenyl)-2-[3-(2-methoxyethoxy)propoxy]-N-methylethanamine
CID 103405191
2-[3-(2-methoxyethoxy)propoxy]-N-methyl-2-phenylethanamine
CID 103405244
1-(2-bromo-1-hexoxyethyl)-3-methoxybenzene
CID 62108343
1-[3-[3-(2-methoxyethoxy)propoxy]phenyl]-N-methylethanamine
CID 103402998

Frequently Asked Questions

What is the IUPAC name of 1-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-methoxybenzene?
The IUPAC name of 1-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-methoxybenzene (CID 103405052) is 1-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-methoxybenzene.
What is the SMILES notation for 1-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-methoxybenzene?
The canonical SMILES for 1-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-methoxybenzene is COCCOCCCOC(CI)c1cccc(OC)c1.
What is the InChIKey of 1-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-methoxybenzene?
The InChIKey is RLGSYKWGSOXTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23IO4/c1-17-9-10-19-7-4-8-20-15(12-16)13-5-3-6-14(11-13)18-2/h3,5-6,11,15H,4,7-10,12H2,1-2H3.
What are the key properties of 1-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-methoxybenzene?
1-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-methoxybenzene has a molecular weight of 394.25 g/mol, XLogP of 3.24, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-methoxybenzene is sourced from PubChem (CID 103405052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).