1-(5-bromo-4-phenylhexa-2,4-dienyl)-3-chlorobenzene

C18H16BrCl — CID 130300304

IUPAC1-(5-bromo-4-phenylhexa-2,4-dienyl)-3-chlorobenzene
SMILESCC(Br)=C(C=CCc1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C18H16BrCl/c1-14(19)18(16-9-3-2-4-10-16)12-6-8-15-7-5-11-17(20)13-15/h2-7,9-13H,8H2,1H3
InChIKeySGBUONDRKMADAQ-UHFFFAOYSA-N
MW347.68 g/mol
LogP6.26
Rot. Bonds4

About 1-(5-bromo-4-phenylhexa-2,4-dienyl)-3-chlorobenzene

1-(5-bromo-4-phenylhexa-2,4-dienyl)-3-chlorobenzene (PubChem CID 130300304) has the molecular formula C18H16BrCl and a molecular weight of 347.68 g/mol. Its IUPAC name is 1-(5-bromo-4-phenylhexa-2,4-dienyl)-3-chlorobenzene.

Molecular Properties

Compound Name1-(5-bromo-4-phenylhexa-2,4-dienyl)-3-chlorobenzene
PubChem CID130300304
Molecular FormulaC18H16BrCl
Molecular Weight347.68 g/mol
Exact Mass346.01
IUPAC Name1-(5-bromo-4-phenylhexa-2,4-dienyl)-3-chlorobenzene
SMILESCC(Br)=C(C=CCc1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C18H16BrCl/c1-14(19)18(16-9-3-2-4-10-16)12-6-8-15-7-5-11-17(20)13-15/h2-7,9-13H,8H2,1H3
InChIKeySGBUONDRKMADAQ-UHFFFAOYSA-N
XLogP6.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.68
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(5-bromo-4-phenylhexa-2,4-dienyl)-3-chlorobenzene 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-(5-bromo-4-phenylhexa-2,4-dienyl)-3-chlorobenzene?
The IUPAC name of 1-(5-bromo-4-phenylhexa-2,4-dienyl)-3-chlorobenzene (CID 130300304) is 1-(5-bromo-4-phenylhexa-2,4-dienyl)-3-chlorobenzene.
What is the SMILES notation for 1-(5-bromo-4-phenylhexa-2,4-dienyl)-3-chlorobenzene?
The canonical SMILES for 1-(5-bromo-4-phenylhexa-2,4-dienyl)-3-chlorobenzene is CC(Br)=C(C=CCc1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of 1-(5-bromo-4-phenylhexa-2,4-dienyl)-3-chlorobenzene?
The InChIKey is SGBUONDRKMADAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrCl/c1-14(19)18(16-9-3-2-4-10-16)12-6-8-15-7-5-11-17(20)13-15/h2-7,9-13H,8H2,1H3.
What are the key properties of 1-(5-bromo-4-phenylhexa-2,4-dienyl)-3-chlorobenzene?
1-(5-bromo-4-phenylhexa-2,4-dienyl)-3-chlorobenzene has a molecular weight of 347.68 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-phenylhexa-2,4-dienyl)-3-chlorobenzene is sourced from PubChem (CID 130300304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).