1,3-bis(2-iodoethoxymethyl)benzene

C12H16I2O2 — CID 139952966

IUPAC1,3-bis(2-iodoethoxymethyl)benzene
SMILESICCOCc1cccc(COCCI)c1
InChIInChI=1S/C12H16I2O2/c13-4-6-15-9-11-2-1-3-12(8-11)10-16-7-5-14/h1-3,8H,4-7,9-10H2
InChIKeyBQGUFDXWEMNAQD-UHFFFAOYSA-N
MW446.07 g/mol
LogP3.59
Rot. Bonds8

About 1,3-bis(2-iodoethoxymethyl)benzene

1,3-bis(2-iodoethoxymethyl)benzene (PubChem CID 139952966) has the molecular formula C12H16I2O2 and a molecular weight of 446.07 g/mol. Its IUPAC name is 1,3-bis(2-iodoethoxymethyl)benzene.

Molecular Properties

Compound Name1,3-bis(2-iodoethoxymethyl)benzene
PubChem CID139952966
Molecular FormulaC12H16I2O2
Molecular Weight446.07 g/mol
Exact Mass445.92
IUPAC Name1,3-bis(2-iodoethoxymethyl)benzene
SMILESICCOCc1cccc(COCCI)c1
InChIInChI=1S/C12H16I2O2/c13-4-6-15-9-11-2-1-3-12(8-11)10-16-7-5-14/h1-3,8H,4-7,9-10H2
InChIKeyBQGUFDXWEMNAQD-UHFFFAOYSA-N
XLogP3.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.07
LogP ≤ 53.59
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 1,3-bis(2-iodoethoxymethyl)benzene 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

2-iodoethoxymethylbenzene
CID 10355314
1,3-bis(2-methoxyethoxymethyl)benzene
CID 14086847
1-iodo-3-[10-[(3-iodophenyl)methoxy]decoxymethyl]benzene
CID 101169604
1-iodo-3-(2-phenylethoxymethyl)benzene
CID 59371407
chloro-[3-[[3-[3-[chloro(dimethyl)silyl]propoxymethyl]phenyl]methoxy]propyl]-dimethylsilane
CID 90027286
4-(2-iodoethoxymethyl)-N-methylaniline
CID 126607172
ethane;3-[(3-ethylphenyl)methoxy]propan-1-amine
CID 142365545
1-(2-bromoethyl)-3-(3-phenylmethoxypropoxymethyl)benzene
CID 69436403
1-bromo-3-(propoxymethyl)benzene
CID 57057286
CID 87259164
CID 87259164
1-methyl-3-[(3-methylphenyl)methoxymethyl]benzene
CID 15640186
1-(2-methoxyethoxymethyl)-3-prop-2-enylbenzene
CID 165448136

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-iodoethoxymethyl)benzene?
The IUPAC name of 1,3-bis(2-iodoethoxymethyl)benzene (CID 139952966) is 1,3-bis(2-iodoethoxymethyl)benzene.
What is the SMILES notation for 1,3-bis(2-iodoethoxymethyl)benzene?
The canonical SMILES for 1,3-bis(2-iodoethoxymethyl)benzene is ICCOCc1cccc(COCCI)c1.
What is the InChIKey of 1,3-bis(2-iodoethoxymethyl)benzene?
The InChIKey is BQGUFDXWEMNAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16I2O2/c13-4-6-15-9-11-2-1-3-12(8-11)10-16-7-5-14/h1-3,8H,4-7,9-10H2.
What are the key properties of 1,3-bis(2-iodoethoxymethyl)benzene?
1,3-bis(2-iodoethoxymethyl)benzene has a molecular weight of 446.07 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-iodoethoxymethyl)benzene is sourced from PubChem (CID 139952966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).