1-bromo-4-(4-octoxyphenyl)benzene

C20H25BrO — CID 2801787

IUPAC1-bromo-4-(4-octoxyphenyl)benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H25BrO/c1-2-3-4-5-6-7-16-22-20-14-10-18(11-15-20)17-8-12-19(21)13-9-17/h8-15H,2-7,16H2,1H3
InChIKeyJZJSOSKVBYYDHQ-UHFFFAOYSA-N
MW361.32 g/mol
LogP6.86
Rot. Bonds9

About 1-bromo-4-(4-octoxyphenyl)benzene

1-bromo-4-(4-octoxyphenyl)benzene (PubChem CID 2801787) has the molecular formula C20H25BrO and a molecular weight of 361.32 g/mol. Its IUPAC name is 1-bromo-4-(4-octoxyphenyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(4-octoxyphenyl)benzene
PubChem CID2801787
Molecular FormulaC20H25BrO
Molecular Weight361.32 g/mol
Exact Mass360.11
IUPAC Name1-bromo-4-(4-octoxyphenyl)benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H25BrO/c1-2-3-4-5-6-7-16-22-20-14-10-18(11-15-20)17-8-12-19(21)13-9-17/h8-15H,2-7,16H2,1H3
InChIKeyJZJSOSKVBYYDHQ-UHFFFAOYSA-N
XLogP6.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.32
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(4-octoxyphenyl)benzene?
The IUPAC name of 1-bromo-4-(4-octoxyphenyl)benzene (CID 2801787) is 1-bromo-4-(4-octoxyphenyl)benzene.
What is the SMILES notation for 1-bromo-4-(4-octoxyphenyl)benzene?
The canonical SMILES for 1-bromo-4-(4-octoxyphenyl)benzene is CCCCCCCCOc1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-(4-octoxyphenyl)benzene?
The InChIKey is JZJSOSKVBYYDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrO/c1-2-3-4-5-6-7-16-22-20-14-10-18(11-15-20)17-8-12-19(21)13-9-17/h8-15H,2-7,16H2,1H3.
What are the key properties of 1-bromo-4-(4-octoxyphenyl)benzene?
1-bromo-4-(4-octoxyphenyl)benzene has a molecular weight of 361.32 g/mol, XLogP of 6.86, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(4-octoxyphenyl)benzene is sourced from PubChem (CID 2801787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).