1-bromo-2-[(1Z)-1-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylpenta-1,4-dienyl]benzene

C25H23BrO2S — CID 134838190

IUPAC1-bromo-2-[(1Z)-1-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylpenta-1,4-dienyl]benzene
SMILESC=CC/C(Sc1ccc(OC)cc1)=C(\c1ccc(OC)cc1)c1ccccc1Br
InChIInChI=1S/C25H23BrO2S/c1-4-7-24(29-21-16-14-20(28-3)15-17-21)25(22-8-5-6-9-23(22)26)18-10-12-19(27-2)13-11-18/h4-6,8-17H,1,7H2,2-3H3/b25-24-
InChIKeyLUMCHKCXWJLIDF-IZHYLOQSSA-N
MW467.43 g/mol
LogP7.59
Rot. Bonds8

About 1-bromo-2-[(1Z)-1-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylpenta-1,4-dienyl]benzene

1-bromo-2-[(1Z)-1-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylpenta-1,4-dienyl]benzene (PubChem CID 134838190) has the molecular formula C25H23BrO2S and a molecular weight of 467.43 g/mol. Its IUPAC name is 1-bromo-2-[(1Z)-1-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylpenta-1,4-dienyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[(1Z)-1-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylpenta-1,4-dienyl]benzene
PubChem CID134838190
Molecular FormulaC25H23BrO2S
Molecular Weight467.43 g/mol
Exact Mass466.06
IUPAC Name1-bromo-2-[(1Z)-1-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylpenta-1,4-dienyl]benzene
SMILESC=CC/C(Sc1ccc(OC)cc1)=C(\c1ccc(OC)cc1)c1ccccc1Br
InChIInChI=1S/C25H23BrO2S/c1-4-7-24(29-21-16-14-20(28-3)15-17-21)25(22-8-5-6-9-23(22)26)18-10-12-19(27-2)13-11-18/h4-6,8-17H,1,7H2,2-3H3/b25-24-
InChIKeyLUMCHKCXWJLIDF-IZHYLOQSSA-N
XLogP7.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.43
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(1Z)-1-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylpenta-1,4-dienyl]benzene?
The IUPAC name of 1-bromo-2-[(1Z)-1-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylpenta-1,4-dienyl]benzene (CID 134838190) is 1-bromo-2-[(1Z)-1-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylpenta-1,4-dienyl]benzene.
What is the SMILES notation for 1-bromo-2-[(1Z)-1-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylpenta-1,4-dienyl]benzene?
The canonical SMILES for 1-bromo-2-[(1Z)-1-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylpenta-1,4-dienyl]benzene is C=CC/C(Sc1ccc(OC)cc1)=C(\c1ccc(OC)cc1)c1ccccc1Br.
What is the InChIKey of 1-bromo-2-[(1Z)-1-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylpenta-1,4-dienyl]benzene?
The InChIKey is LUMCHKCXWJLIDF-IZHYLOQSSA-N. The full InChI is InChI=1S/C25H23BrO2S/c1-4-7-24(29-21-16-14-20(28-3)15-17-21)25(22-8-5-6-9-23(22)26)18-10-12-19(27-2)13-11-18/h4-6,8-17H,1,7H2,2-3H3/b25-24-.
What are the key properties of 1-bromo-2-[(1Z)-1-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylpenta-1,4-dienyl]benzene?
1-bromo-2-[(1Z)-1-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylpenta-1,4-dienyl]benzene has a molecular weight of 467.43 g/mol, XLogP of 7.59, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(1Z)-1-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylpenta-1,4-dienyl]benzene is sourced from PubChem (CID 134838190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).