5-bromo-7-[4-(2,2-diphenylethenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

C26H19BrO2S — CID 58232997

IUPAC5-bromo-7-[4-(2,2-diphenylethenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESBrc1sc(-c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)c2c1OCCO2
InChIInChI=1S/C26H19BrO2S/c27-26-24-23(28-15-16-29-24)25(30-26)21-13-11-18(12-14-21)17-22(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,17H,15-16H2
InChIKeyYCRJNFXETQJGIF-UHFFFAOYSA-N
MW475.41 g/mol
LogP7.54
Rot. Bonds4

About 5-bromo-7-[4-(2,2-diphenylethenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

5-bromo-7-[4-(2,2-diphenylethenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 58232997) has the molecular formula C26H19BrO2S and a molecular weight of 475.41 g/mol. Its IUPAC name is 5-bromo-7-[4-(2,2-diphenylethenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name5-bromo-7-[4-(2,2-diphenylethenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID58232997
Molecular FormulaC26H19BrO2S
Molecular Weight475.41 g/mol
Exact Mass474.03
IUPAC Name5-bromo-7-[4-(2,2-diphenylethenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESBrc1sc(-c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)c2c1OCCO2
InChIInChI=1S/C26H19BrO2S/c27-26-24-23(28-15-16-29-24)25(30-26)21-13-11-18(12-14-21)17-22(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,17H,15-16H2
InChIKeyYCRJNFXETQJGIF-UHFFFAOYSA-N
XLogP7.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.41
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-7-[4-(2,2-diphenylethenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine 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 5-bromo-7-[4-(2,2-diphenylethenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 5-bromo-7-[4-(2,2-diphenylethenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 58232997) is 5-bromo-7-[4-(2,2-diphenylethenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 5-bromo-7-[4-(2,2-diphenylethenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 5-bromo-7-[4-(2,2-diphenylethenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is Brc1sc(-c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)c2c1OCCO2.
What is the InChIKey of 5-bromo-7-[4-(2,2-diphenylethenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is YCRJNFXETQJGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrO2S/c27-26-24-23(28-15-16-29-24)25(30-26)21-13-11-18(12-14-21)17-22(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,17H,15-16H2.
What are the key properties of 5-bromo-7-[4-(2,2-diphenylethenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
5-bromo-7-[4-(2,2-diphenylethenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 475.41 g/mol, XLogP of 7.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-[4-(2,2-diphenylethenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 58232997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).