1-(4-bromobutoxy)-4-(4-methoxyphenyl)benzene

C17H19BrO2 — CID 2795147

IUPAC1-(4-bromobutoxy)-4-(4-methoxyphenyl)benzene
SMILESCOc1ccc(-c2ccc(OCCCCBr)cc2)cc1
InChIInChI=1S/C17H19BrO2/c1-19-16-8-4-14(5-9-16)15-6-10-17(11-7-15)20-13-3-2-12-18/h4-11H,2-3,12-13H2,1H3
InChIKeyKWYDPQQRQUDISX-UHFFFAOYSA-N
MW335.24 g/mol
LogP4.92
Rot. Bonds7

About 1-(4-bromobutoxy)-4-(4-methoxyphenyl)benzene

1-(4-bromobutoxy)-4-(4-methoxyphenyl)benzene (PubChem CID 2795147) has the molecular formula C17H19BrO2 and a molecular weight of 335.24 g/mol. Its IUPAC name is 1-(4-bromobutoxy)-4-(4-methoxyphenyl)benzene.

Molecular Properties

Compound Name1-(4-bromobutoxy)-4-(4-methoxyphenyl)benzene
PubChem CID2795147
Molecular FormulaC17H19BrO2
Molecular Weight335.24 g/mol
Exact Mass334.06
IUPAC Name1-(4-bromobutoxy)-4-(4-methoxyphenyl)benzene
SMILESCOc1ccc(-c2ccc(OCCCCBr)cc2)cc1
InChIInChI=1S/C17H19BrO2/c1-19-16-8-4-14(5-9-16)15-6-10-17(11-7-15)20-13-3-2-12-18/h4-11H,2-3,12-13H2,1H3
InChIKeyKWYDPQQRQUDISX-UHFFFAOYSA-N
XLogP4.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-bromobutoxy)-4-(4-methoxyphenyl)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-(4-bromobutoxy)-4-(4-methoxyphenyl)benzene?
The IUPAC name of 1-(4-bromobutoxy)-4-(4-methoxyphenyl)benzene (CID 2795147) is 1-(4-bromobutoxy)-4-(4-methoxyphenyl)benzene.
What is the SMILES notation for 1-(4-bromobutoxy)-4-(4-methoxyphenyl)benzene?
The canonical SMILES for 1-(4-bromobutoxy)-4-(4-methoxyphenyl)benzene is COc1ccc(-c2ccc(OCCCCBr)cc2)cc1.
What is the InChIKey of 1-(4-bromobutoxy)-4-(4-methoxyphenyl)benzene?
The InChIKey is KWYDPQQRQUDISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO2/c1-19-16-8-4-14(5-9-16)15-6-10-17(11-7-15)20-13-3-2-12-18/h4-11H,2-3,12-13H2,1H3.
What are the key properties of 1-(4-bromobutoxy)-4-(4-methoxyphenyl)benzene?
1-(4-bromobutoxy)-4-(4-methoxyphenyl)benzene has a molecular weight of 335.24 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutoxy)-4-(4-methoxyphenyl)benzene is sourced from PubChem (CID 2795147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).