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

C17H26Br2O2 — CID 3645197

IUPAC1,4-bis(bromomethyl)-2-(2-ethylhexoxy)-5-methoxybenzene
SMILESCCCCC(CC)COc1cc(CBr)c(OC)cc1CBr
InChIInChI=1S/C17H26Br2O2/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
InChIKeyWFGYUUWEXFKLCS-UHFFFAOYSA-N
MW422.20 g/mol
LogP6.08
Rot. Bonds10

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

1,4-bis(bromomethyl)-2-(2-ethylhexoxy)-5-methoxybenzene (PubChem CID 3645197) has the molecular formula C17H26Br2O2 and a molecular weight of 422.20 g/mol. Its IUPAC name is 1,4-bis(bromomethyl)-2-(2-ethylhexoxy)-5-methoxybenzene.

Molecular Properties

Compound Name1,4-bis(bromomethyl)-2-(2-ethylhexoxy)-5-methoxybenzene
PubChem CID3645197
Molecular FormulaC17H26Br2O2
Molecular Weight422.20 g/mol
Exact Mass420.03
IUPAC Name1,4-bis(bromomethyl)-2-(2-ethylhexoxy)-5-methoxybenzene
SMILESCCCCC(CC)COc1cc(CBr)c(OC)cc1CBr
InChIInChI=1S/C17H26Br2O2/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
InChIKeyWFGYUUWEXFKLCS-UHFFFAOYSA-N
XLogP6.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.20
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(bromomethyl)-2-(2-ethylhexoxy)-5-methoxybenzene?
The IUPAC name of 1,4-bis(bromomethyl)-2-(2-ethylhexoxy)-5-methoxybenzene (CID 3645197) is 1,4-bis(bromomethyl)-2-(2-ethylhexoxy)-5-methoxybenzene.
What is the SMILES notation for 1,4-bis(bromomethyl)-2-(2-ethylhexoxy)-5-methoxybenzene?
The canonical SMILES for 1,4-bis(bromomethyl)-2-(2-ethylhexoxy)-5-methoxybenzene is CCCCC(CC)COc1cc(CBr)c(OC)cc1CBr.
What is the InChIKey of 1,4-bis(bromomethyl)-2-(2-ethylhexoxy)-5-methoxybenzene?
The InChIKey is WFGYUUWEXFKLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Br2O2/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(bromomethyl)-2-(2-ethylhexoxy)-5-methoxybenzene?
1,4-bis(bromomethyl)-2-(2-ethylhexoxy)-5-methoxybenzene has a molecular weight of 422.20 g/mol, XLogP of 6.08, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(bromomethyl)-2-(2-ethylhexoxy)-5-methoxybenzene is sourced from PubChem (CID 3645197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).