(2-bromo-3-phenylbuta-1,3-dienyl)benzene

C16H13Br — CID 71411112

IUPAC(2-bromo-3-phenylbuta-1,3-dienyl)benzene
SMILESC=C(C(Br)=Cc1ccccc1)c1ccccc1
InChIInChI=1S/C16H13Br/c1-13(15-10-6-3-7-11-15)16(17)12-14-8-4-2-5-9-14/h2-12H,1H2
InChIKeyXBWLVMCNOKNKPG-UHFFFAOYSA-N
MW285.18 g/mol
LogP5.14
Rot. Bonds3

About (2-bromo-3-phenylbuta-1,3-dienyl)benzene

(2-bromo-3-phenylbuta-1,3-dienyl)benzene (PubChem CID 71411112) has the molecular formula C16H13Br and a molecular weight of 285.18 g/mol. Its IUPAC name is (2-bromo-3-phenylbuta-1,3-dienyl)benzene.

Molecular Properties

Compound Name(2-bromo-3-phenylbuta-1,3-dienyl)benzene
PubChem CID71411112
Molecular FormulaC16H13Br
Molecular Weight285.18 g/mol
Exact Mass284.02
IUPAC Name(2-bromo-3-phenylbuta-1,3-dienyl)benzene
SMILESC=C(C(Br)=Cc1ccccc1)c1ccccc1
InChIInChI=1S/C16H13Br/c1-13(15-10-6-3-7-11-15)16(17)12-14-8-4-2-5-9-14/h2-12H,1H2
InChIKeyXBWLVMCNOKNKPG-UHFFFAOYSA-N
XLogP5.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.18
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[(1Z)-2-bromo-3-phenylbuta-1,3-dienyl]benzene
CID 13149972
2,2-dibromo(113C)ethenylbenzene
CID 131856077
CID 173126547
CID 173126547
chloro(1,2-diphenylethenyl)silane
CID 123632662
1-bromoethenylbenzene;sulfane
CID 175924538
(3E)-2-phenylpenta-1,3-dien-3-ol
CID 126638860
[(1E)-3-fluoro-2-methylbuta-1,3-dienyl]benzene
CID 12586000
[(1Z)-5-methyl-1-phenylhexa-1,5-dien-2-yl]benzene
CID 177384846
N-[(E)-1-bromo-2-phenylethenyl]-N-methylaniline
CID 132574218
CID 172843956
CID 172843956
1-[(E)-2-bromo-2-phenylethenyl]-4-methylbenzene
CID 102070400
1-[(Z)-1-bromo-2-phenylethenyl]-4-methylbenzene
CID 15417413

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-phenylbuta-1,3-dienyl)benzene?
The IUPAC name of (2-bromo-3-phenylbuta-1,3-dienyl)benzene (CID 71411112) is (2-bromo-3-phenylbuta-1,3-dienyl)benzene.
What is the SMILES notation for (2-bromo-3-phenylbuta-1,3-dienyl)benzene?
The canonical SMILES for (2-bromo-3-phenylbuta-1,3-dienyl)benzene is C=C(C(Br)=Cc1ccccc1)c1ccccc1.
What is the InChIKey of (2-bromo-3-phenylbuta-1,3-dienyl)benzene?
The InChIKey is XBWLVMCNOKNKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br/c1-13(15-10-6-3-7-11-15)16(17)12-14-8-4-2-5-9-14/h2-12H,1H2.
What are the key properties of (2-bromo-3-phenylbuta-1,3-dienyl)benzene?
(2-bromo-3-phenylbuta-1,3-dienyl)benzene has a molecular weight of 285.18 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-phenylbuta-1,3-dienyl)benzene is sourced from PubChem (CID 71411112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).