2-(3-chloropropoxy)-1,3,5-triiodobenzene

C9H8ClI3O — CID 43128717

IUPAC2-(3-chloropropoxy)-1,3,5-triiodobenzene
SMILESClCCCOc1c(I)cc(I)cc1I
InChIInChI=1S/C9H8ClI3O/c10-2-1-3-14-9-7(12)4-6(11)5-8(9)13/h4-5H,1-3H2
InChIKeyXMSBHAAMEOTLEN-UHFFFAOYSA-N
MW548.33 g/mol
LogP4.51
Rot. Bonds4

About 2-(3-chloropropoxy)-1,3,5-triiodobenzene

2-(3-chloropropoxy)-1,3,5-triiodobenzene (PubChem CID 43128717) has the molecular formula C9H8ClI3O and a molecular weight of 548.33 g/mol. Its IUPAC name is 2-(3-chloropropoxy)-1,3,5-triiodobenzene.

Molecular Properties

Compound Name2-(3-chloropropoxy)-1,3,5-triiodobenzene
PubChem CID43128717
Molecular FormulaC9H8ClI3O
Molecular Weight548.33 g/mol
Exact Mass547.74
IUPAC Name2-(3-chloropropoxy)-1,3,5-triiodobenzene
SMILESClCCCOc1c(I)cc(I)cc1I
InChIInChI=1S/C9H8ClI3O/c10-2-1-3-14-9-7(12)4-6(11)5-8(9)13/h4-5H,1-3H2
InChIKeyXMSBHAAMEOTLEN-UHFFFAOYSA-N
XLogP4.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.33
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1,3,5-triiodo-2-[2-[2-[2-[2-(2,4,6-triiodophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 18987005
2-dodecoxy-1,3,5-triiodobenzene
CID 139999122
2-hexoxy-1,3,5-triiodobenzene
CID 18999254
5-(2,4,6-triiodophenoxy)pentanoic acid
CID 43128706
7-(2,4,6-triiodophenoxy)heptanoic acid
CID 22939822
16-(2,4,6-triiodophenoxy)hexadecanoic acid
CID 22939823
2-[3-(2,4,6-triiodophenoxy)propoxy]aniline
CID 63461018
2-methyl-N-[2-(2,4,6-triiodophenoxy)ethyl]propan-2-amine
CID 63551677
1,3,5-triiodo-2-(methoxymethoxy)benzene
CID 102384226
N'-hydroxy-3-(2,4,6-triiodophenoxy)propanimidamide
CID 43128728
3-[2-(2,4,6-triiodophenoxy)ethoxy]benzonitrile
CID 63514562
ethyl 3-(2,4,6-triiodophenoxy)propanoate
CID 43174164

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropoxy)-1,3,5-triiodobenzene?
The IUPAC name of 2-(3-chloropropoxy)-1,3,5-triiodobenzene (CID 43128717) is 2-(3-chloropropoxy)-1,3,5-triiodobenzene.
What is the SMILES notation for 2-(3-chloropropoxy)-1,3,5-triiodobenzene?
The canonical SMILES for 2-(3-chloropropoxy)-1,3,5-triiodobenzene is ClCCCOc1c(I)cc(I)cc1I.
What is the InChIKey of 2-(3-chloropropoxy)-1,3,5-triiodobenzene?
The InChIKey is XMSBHAAMEOTLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClI3O/c10-2-1-3-14-9-7(12)4-6(11)5-8(9)13/h4-5H,1-3H2.
What are the key properties of 2-(3-chloropropoxy)-1,3,5-triiodobenzene?
2-(3-chloropropoxy)-1,3,5-triiodobenzene has a molecular weight of 548.33 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropoxy)-1,3,5-triiodobenzene is sourced from PubChem (CID 43128717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).