1,4-bis(3-bromopropoxy)-2,5-diiodobenzene

C12H14Br2I2O2 — CID 66664651

IUPAC1,4-bis(3-bromopropoxy)-2,5-diiodobenzene
SMILESBrCCCOc1cc(I)c(OCCCBr)cc1I
InChIInChI=1S/C12H14Br2I2O2/c13-3-1-5-17-11-7-10(16)12(8-9(11)15)18-6-2-4-14/h7-8H,1-6H2
InChIKeyLKWXSOYZZOPHLZ-UHFFFAOYSA-N
MW603.86 g/mol
LogP5.22
Rot. Bonds8

About 1,4-bis(3-bromopropoxy)-2,5-diiodobenzene

1,4-bis(3-bromopropoxy)-2,5-diiodobenzene (PubChem CID 66664651) has the molecular formula C12H14Br2I2O2 and a molecular weight of 603.86 g/mol. Its IUPAC name is 1,4-bis(3-bromopropoxy)-2,5-diiodobenzene.

Molecular Properties

Compound Name1,4-bis(3-bromopropoxy)-2,5-diiodobenzene
PubChem CID66664651
Molecular FormulaC12H14Br2I2O2
Molecular Weight603.86 g/mol
Exact Mass601.74
IUPAC Name1,4-bis(3-bromopropoxy)-2,5-diiodobenzene
SMILESBrCCCOc1cc(I)c(OCCCBr)cc1I
InChIInChI=1S/C12H14Br2I2O2/c13-3-1-5-17-11-7-10(16)12(8-9(11)15)18-6-2-4-14/h7-8H,1-6H2
InChIKeyLKWXSOYZZOPHLZ-UHFFFAOYSA-N
XLogP5.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.86
LogP ≤ 55.22
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'}

Analyze 1,4-bis(3-bromopropoxy)-2,5-diiodobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromobutoxy)-4-fluoro-2-iodobenzene
CID 156504900
1-(3-bromopropoxy)-2,4,5-trimethylbenzene
CID 82089154
1-(3-bromopropoxy)-2,4,5-trifluorobenzene
CID 10890898
methyl 6-[2,5-diiodo-4-(6-methoxy-6-oxohexoxy)phenoxy]hexanoate
CID 102442509
1-(3-bromopropoxy)-2-propoxybenzene
CID 43135429
1,4-diiodo-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
CID 67250875
1-decoxy-2,5-diiodo-4-methylbenzene
CID 70847415
1-[2-[2-[2-[2-[2,5-diiodo-4-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-one
CID 101344499
2-(3-bromopropoxy)-5-chloro-1-iodo-3-methylbenzene
CID 58516586
methyl 2-(3-bromopropoxy)-5-iodobenzoate
CID 89053252
1,4-bis(2,2-dimethylpropoxy)-2,5-diiodobenzene
CID 86032793
3-[2-[2-[2-[2-[2-[4-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,5-diiodophenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 102211812

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(3-bromopropoxy)-2,5-diiodobenzene?
The IUPAC name of 1,4-bis(3-bromopropoxy)-2,5-diiodobenzene (CID 66664651) is 1,4-bis(3-bromopropoxy)-2,5-diiodobenzene.
What is the SMILES notation for 1,4-bis(3-bromopropoxy)-2,5-diiodobenzene?
The canonical SMILES for 1,4-bis(3-bromopropoxy)-2,5-diiodobenzene is BrCCCOc1cc(I)c(OCCCBr)cc1I.
What is the InChIKey of 1,4-bis(3-bromopropoxy)-2,5-diiodobenzene?
The InChIKey is LKWXSOYZZOPHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2I2O2/c13-3-1-5-17-11-7-10(16)12(8-9(11)15)18-6-2-4-14/h7-8H,1-6H2.
What are the key properties of 1,4-bis(3-bromopropoxy)-2,5-diiodobenzene?
1,4-bis(3-bromopropoxy)-2,5-diiodobenzene has a molecular weight of 603.86 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(3-bromopropoxy)-2,5-diiodobenzene is sourced from PubChem (CID 66664651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).