4-[3-(4-bromophenyl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylbenzene

C26H23Br — CID 144640238

IUPAC4-[3-(4-bromophenyl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylbenzene
SMILESC=C/C=C(\C=C/C)c1cc(-c2cccc(-c3ccc(Br)cc3)c2)ccc1C
InChIInChI=1S/C26H23Br/c1-4-7-21(8-5-2)26-18-24(12-11-19(26)3)23-10-6-9-22(17-23)20-13-15-25(27)16-14-20/h4-18H,1H2,2-3H3/b8-5-,21-7+
InChIKeyUIMJHUDLEFWRAY-JKUIXUGWSA-N
MW415.37 g/mol
LogP8.24
Rot. Bonds5

About 4-[3-(4-bromophenyl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylbenzene

4-[3-(4-bromophenyl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylbenzene (PubChem CID 144640238) has the molecular formula C26H23Br and a molecular weight of 415.37 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylbenzene.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylbenzene
PubChem CID144640238
Molecular FormulaC26H23Br
Molecular Weight415.37 g/mol
Exact Mass414.10
IUPAC Name4-[3-(4-bromophenyl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylbenzene
SMILESC=C/C=C(\C=C/C)c1cc(-c2cccc(-c3ccc(Br)cc3)c2)ccc1C
InChIInChI=1S/C26H23Br/c1-4-7-21(8-5-2)26-18-24(12-11-19(26)3)23-10-6-9-22(17-23)20-13-15-25(27)16-14-20/h4-18H,1H2,2-3H3/b8-5-,21-7+
InChIKeyUIMJHUDLEFWRAY-JKUIXUGWSA-N
XLogP8.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.37
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromophenyl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylbenzene?
The IUPAC name of 4-[3-(4-bromophenyl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylbenzene (CID 144640238) is 4-[3-(4-bromophenyl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylbenzene.
What is the SMILES notation for 4-[3-(4-bromophenyl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylbenzene?
The canonical SMILES for 4-[3-(4-bromophenyl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylbenzene is C=C/C=C(\C=C/C)c1cc(-c2cccc(-c3ccc(Br)cc3)c2)ccc1C.
What is the InChIKey of 4-[3-(4-bromophenyl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylbenzene?
The InChIKey is UIMJHUDLEFWRAY-JKUIXUGWSA-N. The full InChI is InChI=1S/C26H23Br/c1-4-7-21(8-5-2)26-18-24(12-11-19(26)3)23-10-6-9-22(17-23)20-13-15-25(27)16-14-20/h4-18H,1H2,2-3H3/b8-5-,21-7+.
What are the key properties of 4-[3-(4-bromophenyl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylbenzene?
4-[3-(4-bromophenyl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylbenzene has a molecular weight of 415.37 g/mol, XLogP of 8.24, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromophenyl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylbenzene is sourced from PubChem (CID 144640238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).