1,4-bis(chloromethyl)-2-(2-ethylhexoxy)-5-methoxybenzene

C17H26Cl2O2 — CID 4233009

IUPAC1,4-bis(chloromethyl)-2-(2-ethylhexoxy)-5-methoxybenzene
SMILESCCCCC(CC)COc1cc(CCl)c(OC)cc1CCl
InChIInChI=1S/C17H26Cl2O2/c1-4-6-7-13(5-2)12-21-17-9-14(10-18)16(20-3)8-15(17)11-19/h8-9,13H,4-7,10-12H2,1-3H3
InChIKeyTXAVEVGYOGQVAN-UHFFFAOYSA-N
MW333.30 g/mol
LogP5.77
Rot. Bonds10

About 1,4-bis(chloromethyl)-2-(2-ethylhexoxy)-5-methoxybenzene

1,4-bis(chloromethyl)-2-(2-ethylhexoxy)-5-methoxybenzene (PubChem CID 4233009) has the molecular formula C17H26Cl2O2 and a molecular weight of 333.30 g/mol. Its IUPAC name is 1,4-bis(chloromethyl)-2-(2-ethylhexoxy)-5-methoxybenzene.

Molecular Properties

Compound Name1,4-bis(chloromethyl)-2-(2-ethylhexoxy)-5-methoxybenzene
PubChem CID4233009
Molecular FormulaC17H26Cl2O2
Molecular Weight333.30 g/mol
Exact Mass332.13
IUPAC Name1,4-bis(chloromethyl)-2-(2-ethylhexoxy)-5-methoxybenzene
SMILESCCCCC(CC)COc1cc(CCl)c(OC)cc1CCl
InChIInChI=1S/C17H26Cl2O2/c1-4-6-7-13(5-2)12-21-17-9-14(10-18)16(20-3)8-15(17)11-19/h8-9,13H,4-7,10-12H2,1-3H3
InChIKeyTXAVEVGYOGQVAN-UHFFFAOYSA-N
XLogP5.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.30
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1,4-bis(chloromethyl)-2-(2-ethylhexoxy)-5-methoxybenzene 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-Chlorobutoxy)-2-methylbenzene
CID 96477
1-(4-Chlorobutoxy)-3-methylbenzene
CID 96478
2,5-Dimethoxy-p-cymene
CID 6427071
6-Methoxy-2H-1-benzopyran
CID 29052
2,5-Dimethoxybenzyl chloride
CID 291194
1,4-Bis(chloromethyl)-2,5-dimethoxybenzene
CID 77357
2-Allyl-4-methoxy-1-propoxybenzene (4c)
CID 24770788
2,5-Bis(bromomethyl)-1-methoxy-4-(2-ethylhexyloxy)benzene
CID 3645197
Benzene, 1,4-dibutoxy-2,5-bis(1,1-dimethylethyl)-
CID 86378
2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-propan-2-ylbenzene
CID 13305630
1,4-Dimethyl-2-(2-propen-1-yloxy)benzene
CID 219474
1,4-Dimethoxy-2-methyl-5-(prop-1-en-2-yl)benzene
CID 14485987

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(chloromethyl)-2-(2-ethylhexoxy)-5-methoxybenzene?
The IUPAC name of 1,4-bis(chloromethyl)-2-(2-ethylhexoxy)-5-methoxybenzene (CID 4233009) is 1,4-bis(chloromethyl)-2-(2-ethylhexoxy)-5-methoxybenzene.
What is the SMILES notation for 1,4-bis(chloromethyl)-2-(2-ethylhexoxy)-5-methoxybenzene?
The canonical SMILES for 1,4-bis(chloromethyl)-2-(2-ethylhexoxy)-5-methoxybenzene is CCCCC(CC)COc1cc(CCl)c(OC)cc1CCl.
What is the InChIKey of 1,4-bis(chloromethyl)-2-(2-ethylhexoxy)-5-methoxybenzene?
The InChIKey is TXAVEVGYOGQVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Cl2O2/c1-4-6-7-13(5-2)12-21-17-9-14(10-18)16(20-3)8-15(17)11-19/h8-9,13H,4-7,10-12H2,1-3H3.
What are the key properties of 1,4-bis(chloromethyl)-2-(2-ethylhexoxy)-5-methoxybenzene?
1,4-bis(chloromethyl)-2-(2-ethylhexoxy)-5-methoxybenzene has a molecular weight of 333.30 g/mol, XLogP of 5.77, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(chloromethyl)-2-(2-ethylhexoxy)-5-methoxybenzene is sourced from PubChem (CID 4233009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).