1-(2-iodo-1-octoxyethyl)-2-methoxybenzene

C17H27IO2 — CID 114773562

IUPAC1-(2-iodo-1-octoxyethyl)-2-methoxybenzene
SMILESCCCCCCCCOC(CI)c1ccccc1OC
InChIInChI=1S/C17H27IO2/c1-3-4-5-6-7-10-13-20-17(14-18)15-11-8-9-12-16(15)19-2/h8-9,11-12,17H,3-7,10,13-14H2,1-2H3
InChIKeyNHNWFFKYFIBAQJ-UHFFFAOYSA-N
MW390.31 g/mol
LogP5.55
Rot. Bonds11

About 1-(2-iodo-1-octoxyethyl)-2-methoxybenzene

1-(2-iodo-1-octoxyethyl)-2-methoxybenzene (PubChem CID 114773562) has the molecular formula C17H27IO2 and a molecular weight of 390.31 g/mol. Its IUPAC name is 1-(2-iodo-1-octoxyethyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-(2-iodo-1-octoxyethyl)-2-methoxybenzene
PubChem CID114773562
Molecular FormulaC17H27IO2
Molecular Weight390.31 g/mol
Exact Mass390.11
IUPAC Name1-(2-iodo-1-octoxyethyl)-2-methoxybenzene
SMILESCCCCCCCCOC(CI)c1ccccc1OC
InChIInChI=1S/C17H27IO2/c1-3-4-5-6-7-10-13-20-17(14-18)15-11-8-9-12-16(15)19-2/h8-9,11-12,17H,3-7,10,13-14H2,1-2H3
InChIKeyNHNWFFKYFIBAQJ-UHFFFAOYSA-N
XLogP5.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.31
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-iodo-1-pentoxyethyl)-2-methoxybenzene
CID 114773706
1-(2-iodo-1-propoxyethyl)-2-methoxybenzene
CID 114772004
N-ethyl-2-heptoxy-2-(2-methoxyphenyl)ethanamine
CID 62109368
1-(1-ethoxypentyl)-2-methoxybenzene
CID 141341766
1-chloro-4-(1-hexoxy-2-iodoethyl)benzene
CID 114773526
1-octoxy-2-propan-2-ylbenzene
CID 64765685
1-dodecoxyhexylbenzene
CID 174774790
2-(2-chlorophenyl)-2-hexoxyethanamine
CID 55022815
2-(2-bromophenyl)-2-heptoxyethanamine
CID 63459548
didecoxymethylbenzene
CID 150039155
1-pentoxypropylbenzene
CID 57033372
1-(1-heptylsulfanylpropyl)-2-methoxybenzene
CID 162410051

Frequently Asked Questions

What is the IUPAC name of 1-(2-iodo-1-octoxyethyl)-2-methoxybenzene?
The IUPAC name of 1-(2-iodo-1-octoxyethyl)-2-methoxybenzene (CID 114773562) is 1-(2-iodo-1-octoxyethyl)-2-methoxybenzene.
What is the SMILES notation for 1-(2-iodo-1-octoxyethyl)-2-methoxybenzene?
The canonical SMILES for 1-(2-iodo-1-octoxyethyl)-2-methoxybenzene is CCCCCCCCOC(CI)c1ccccc1OC.
What is the InChIKey of 1-(2-iodo-1-octoxyethyl)-2-methoxybenzene?
The InChIKey is NHNWFFKYFIBAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27IO2/c1-3-4-5-6-7-10-13-20-17(14-18)15-11-8-9-12-16(15)19-2/h8-9,11-12,17H,3-7,10,13-14H2,1-2H3.
What are the key properties of 1-(2-iodo-1-octoxyethyl)-2-methoxybenzene?
1-(2-iodo-1-octoxyethyl)-2-methoxybenzene has a molecular weight of 390.31 g/mol, XLogP of 5.55, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodo-1-octoxyethyl)-2-methoxybenzene is sourced from PubChem (CID 114773562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).