1-bromo-4-(4-pentoxyphenyl)benzene

C17H19BrO — CID 2801388

IUPAC1-bromo-4-(4-pentoxyphenyl)benzene
SMILESCCCCCOc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H19BrO/c1-2-3-4-13-19-17-11-7-15(8-12-17)14-5-9-16(18)10-6-14/h5-12H,2-4,13H2,1H3
InChIKeyXSGGLCGBXDPDLL-UHFFFAOYSA-N
MW319.24 g/mol
LogP5.69
Rot. Bonds6

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

1-bromo-4-(4-pentoxyphenyl)benzene (PubChem CID 2801388) has the molecular formula C17H19BrO and a molecular weight of 319.24 g/mol. Its IUPAC name is 1-bromo-4-(4-pentoxyphenyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(4-pentoxyphenyl)benzene
PubChem CID2801388
Molecular FormulaC17H19BrO
Molecular Weight319.24 g/mol
Exact Mass318.06
IUPAC Name1-bromo-4-(4-pentoxyphenyl)benzene
SMILESCCCCCOc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H19BrO/c1-2-3-4-13-19-17-11-7-15(8-12-17)14-5-9-16(18)10-6-14/h5-12H,2-4,13H2,1H3
InChIKeyXSGGLCGBXDPDLL-UHFFFAOYSA-N
XLogP5.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.24
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-bromo-4-(4-pentoxyphenyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(4-pentoxyphenyl)benzene?
The IUPAC name of 1-bromo-4-(4-pentoxyphenyl)benzene (CID 2801388) is 1-bromo-4-(4-pentoxyphenyl)benzene.
What is the SMILES notation for 1-bromo-4-(4-pentoxyphenyl)benzene?
The canonical SMILES for 1-bromo-4-(4-pentoxyphenyl)benzene is CCCCCOc1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-(4-pentoxyphenyl)benzene?
The InChIKey is XSGGLCGBXDPDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO/c1-2-3-4-13-19-17-11-7-15(8-12-17)14-5-9-16(18)10-6-14/h5-12H,2-4,13H2,1H3.
What are the key properties of 1-bromo-4-(4-pentoxyphenyl)benzene?
1-bromo-4-(4-pentoxyphenyl)benzene has a molecular weight of 319.24 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(4-pentoxyphenyl)benzene is sourced from PubChem (CID 2801388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).