1,4-bis(bromomethyl)-2-(4-decoxyphenyl)benzene

C24H32Br2O — CID 100942333

IUPAC1,4-bis(bromomethyl)-2-(4-decoxyphenyl)benzene
SMILESCCCCCCCCCCOc1ccc(-c2cc(CBr)ccc2CBr)cc1
InChIInChI=1S/C24H32Br2O/c1-2-3-4-5-6-7-8-9-16-27-23-14-12-21(13-15-23)24-17-20(18-25)10-11-22(24)19-26/h10-15,17H,2-9,16,18-19H2,1H3
InChIKeyUCHURMIAIWTQIZ-UHFFFAOYSA-N
MW496.33 g/mol
LogP8.66
Rot. Bonds13

About 1,4-bis(bromomethyl)-2-(4-decoxyphenyl)benzene

1,4-bis(bromomethyl)-2-(4-decoxyphenyl)benzene (PubChem CID 100942333) has the molecular formula C24H32Br2O and a molecular weight of 496.33 g/mol. Its IUPAC name is 1,4-bis(bromomethyl)-2-(4-decoxyphenyl)benzene.

Molecular Properties

Compound Name1,4-bis(bromomethyl)-2-(4-decoxyphenyl)benzene
PubChem CID100942333
Molecular FormulaC24H32Br2O
Molecular Weight496.33 g/mol
Exact Mass494.08
IUPAC Name1,4-bis(bromomethyl)-2-(4-decoxyphenyl)benzene
SMILESCCCCCCCCCCOc1ccc(-c2cc(CBr)ccc2CBr)cc1
InChIInChI=1S/C24H32Br2O/c1-2-3-4-5-6-7-8-9-16-27-23-14-12-21(13-15-23)24-17-20(18-25)10-11-22(24)19-26/h10-15,17H,2-9,16,18-19H2,1H3
InChIKeyUCHURMIAIWTQIZ-UHFFFAOYSA-N
XLogP8.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.33
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene
CID 102394345
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-bis(bromomethyl)-2-(13-methyloctadecoxy)benzene
CID 175140617
1-(chloromethyl)-4-(4-decoxyphenyl)benzene
CID 14794612
1,4-dipentoxybenzene
CID 18314717
2,4-bis(4-hexadecoxyphenyl)benzenethiol
CID 139838134
1-(4-decoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene;2,3-difluoro-1-(4-nonoxyphenyl)-4-(4-pentylphenyl)benzene;1-(4-dodecoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 88626083
1-hexoxy-4-pentylbenzene
CID 54277450
1-nonoxy-4-propylbenzene
CID 118632119

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(bromomethyl)-2-(4-decoxyphenyl)benzene?
The IUPAC name of 1,4-bis(bromomethyl)-2-(4-decoxyphenyl)benzene (CID 100942333) is 1,4-bis(bromomethyl)-2-(4-decoxyphenyl)benzene.
What is the SMILES notation for 1,4-bis(bromomethyl)-2-(4-decoxyphenyl)benzene?
The canonical SMILES for 1,4-bis(bromomethyl)-2-(4-decoxyphenyl)benzene is CCCCCCCCCCOc1ccc(-c2cc(CBr)ccc2CBr)cc1.
What is the InChIKey of 1,4-bis(bromomethyl)-2-(4-decoxyphenyl)benzene?
The InChIKey is UCHURMIAIWTQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32Br2O/c1-2-3-4-5-6-7-8-9-16-27-23-14-12-21(13-15-23)24-17-20(18-25)10-11-22(24)19-26/h10-15,17H,2-9,16,18-19H2,1H3.
What are the key properties of 1,4-bis(bromomethyl)-2-(4-decoxyphenyl)benzene?
1,4-bis(bromomethyl)-2-(4-decoxyphenyl)benzene has a molecular weight of 496.33 g/mol, XLogP of 8.66, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(bromomethyl)-2-(4-decoxyphenyl)benzene is sourced from PubChem (CID 100942333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).