2-[2,5-bis(bromomethyl)phenyl]-1,4-bis(2-ethylhexoxy)benzene

C30H44Br2O2 — CID 101028843

IUPAC2-[2,5-bis(bromomethyl)phenyl]-1,4-bis(2-ethylhexoxy)benzene
SMILESCCCCC(CC)COc1ccc(OCC(CC)CCCC)c(-c2cc(CBr)ccc2CBr)c1
InChIInChI=1S/C30H44Br2O2/c1-5-9-11-23(7-3)21-33-27-15-16-30(34-22-24(8-4)12-10-6-2)29(18-27)28-17-25(19-31)13-14-26(28)20-32/h13-18,23-24H,5-12,19-22H2,1-4H3
InChIKeyFMPKTCHYNAPNMK-UHFFFAOYSA-N
MW596.49 g/mol
LogP10.33
Rot. Bonds17

About 2-[2,5-bis(bromomethyl)phenyl]-1,4-bis(2-ethylhexoxy)benzene

2-[2,5-bis(bromomethyl)phenyl]-1,4-bis(2-ethylhexoxy)benzene (PubChem CID 101028843) has the molecular formula C30H44Br2O2 and a molecular weight of 596.49 g/mol. Its IUPAC name is 2-[2,5-bis(bromomethyl)phenyl]-1,4-bis(2-ethylhexoxy)benzene.

Molecular Properties

Compound Name2-[2,5-bis(bromomethyl)phenyl]-1,4-bis(2-ethylhexoxy)benzene
PubChem CID101028843
Molecular FormulaC30H44Br2O2
Molecular Weight596.49 g/mol
Exact Mass594.17
IUPAC Name2-[2,5-bis(bromomethyl)phenyl]-1,4-bis(2-ethylhexoxy)benzene
SMILESCCCCC(CC)COc1ccc(OCC(CC)CCCC)c(-c2cc(CBr)ccc2CBr)c1
InChIInChI=1S/C30H44Br2O2/c1-5-9-11-23(7-3)21-33-27-15-16-30(34-22-24(8-4)12-10-6-2)29(18-27)28-17-25(19-31)13-14-26(28)20-32/h13-18,23-24H,5-12,19-22H2,1-4H3
InChIKeyFMPKTCHYNAPNMK-UHFFFAOYSA-N
XLogP10.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.49
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[5-bromo-2-(2-ethylhexoxy)phenyl]-1-(2-ethylhexoxy)benzene
CID 169014033
4-(bromomethyl)-1-(2-ethylhexoxy)-2-nitrobenzene
CID 63535169
[3-bromo-4-(2-ethylhexoxy)phenyl]methanol
CID 63533684
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
2,6,9,10-tetrakis(2-ethylhexoxy)anthracene
CID 139930225
2-chloro-4-(chloromethyl)-1-(2-ethylhexoxy)benzene
CID 55224763
[4-(2-ethylhexoxy)phenyl]methanamine
CID 43126950
[2-(2-ethylhexoxy)-4-propoxyphenyl]methanamine
CID 63498813
1-(chloromethyl)-2-(2-ethylhexoxy)-4-propoxybenzene
CID 63534849
2-[2,5-bis(2-ethylhexoxy)phenyl]-1H-benzimidazole
CID 22420496
1-(bromomethyl)-4-(2-ethylbutoxy)benzene
CID 82929266
4-(2-ethylhexoxy)-2-propan-2-yloxyaniline
CID 83002625

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis(bromomethyl)phenyl]-1,4-bis(2-ethylhexoxy)benzene?
The IUPAC name of 2-[2,5-bis(bromomethyl)phenyl]-1,4-bis(2-ethylhexoxy)benzene (CID 101028843) is 2-[2,5-bis(bromomethyl)phenyl]-1,4-bis(2-ethylhexoxy)benzene.
What is the SMILES notation for 2-[2,5-bis(bromomethyl)phenyl]-1,4-bis(2-ethylhexoxy)benzene?
The canonical SMILES for 2-[2,5-bis(bromomethyl)phenyl]-1,4-bis(2-ethylhexoxy)benzene is CCCCC(CC)COc1ccc(OCC(CC)CCCC)c(-c2cc(CBr)ccc2CBr)c1.
What is the InChIKey of 2-[2,5-bis(bromomethyl)phenyl]-1,4-bis(2-ethylhexoxy)benzene?
The InChIKey is FMPKTCHYNAPNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44Br2O2/c1-5-9-11-23(7-3)21-33-27-15-16-30(34-22-24(8-4)12-10-6-2)29(18-27)28-17-25(19-31)13-14-26(28)20-32/h13-18,23-24H,5-12,19-22H2,1-4H3.
What are the key properties of 2-[2,5-bis(bromomethyl)phenyl]-1,4-bis(2-ethylhexoxy)benzene?
2-[2,5-bis(bromomethyl)phenyl]-1,4-bis(2-ethylhexoxy)benzene has a molecular weight of 596.49 g/mol, XLogP of 10.33, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-bis(bromomethyl)phenyl]-1,4-bis(2-ethylhexoxy)benzene is sourced from PubChem (CID 101028843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).