2,5-dibromo-3-[2-(3-methoxy-4-octoxyphenyl)ethenyl]thiophene

C21H26Br2O2S — CID 141141447

IUPAC2,5-dibromo-3-[2-(3-methoxy-4-octoxyphenyl)ethenyl]thiophene
SMILESCCCCCCCCOc1ccc(C=Cc2cc(Br)sc2Br)cc1OC
InChIInChI=1S/C21H26Br2O2S/c1-3-4-5-6-7-8-13-25-18-12-10-16(14-19(18)24-2)9-11-17-15-20(22)26-21(17)23/h9-12,14-15H,3-8,13H2,1-2H3
InChIKeyHHVIQGNMGWGZIM-UHFFFAOYSA-N
MW502.31 g/mol
LogP8.19
Rot. Bonds11

About 2,5-dibromo-3-[2-(3-methoxy-4-octoxyphenyl)ethenyl]thiophene

2,5-dibromo-3-[2-(3-methoxy-4-octoxyphenyl)ethenyl]thiophene (PubChem CID 141141447) has the molecular formula C21H26Br2O2S and a molecular weight of 502.31 g/mol. Its IUPAC name is 2,5-dibromo-3-[2-(3-methoxy-4-octoxyphenyl)ethenyl]thiophene.

Molecular Properties

Compound Name2,5-dibromo-3-[2-(3-methoxy-4-octoxyphenyl)ethenyl]thiophene
PubChem CID141141447
Molecular FormulaC21H26Br2O2S
Molecular Weight502.31 g/mol
Exact Mass500.00
IUPAC Name2,5-dibromo-3-[2-(3-methoxy-4-octoxyphenyl)ethenyl]thiophene
SMILESCCCCCCCCOc1ccc(C=Cc2cc(Br)sc2Br)cc1OC
InChIInChI=1S/C21H26Br2O2S/c1-3-4-5-6-7-8-13-25-18-12-10-16(14-19(18)24-2)9-11-17-15-20(22)26-21(17)23/h9-12,14-15H,3-8,13H2,1-2H3
InChIKeyHHVIQGNMGWGZIM-UHFFFAOYSA-N
XLogP8.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.31
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,5-dibromo-3-[2-(3-methoxy-4-octoxyphenyl)ethenyl]thiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N,N-bis(4-octoxyphenyl)aniline
CID 101479951
2-methoxy-1-pentoxy-4-[(E)-2-phenylethenyl]benzene
CID 102312295
1-(8-iodooctoxy)-4-[(E)-2-[4-(8-iodooctoxy)-3-methoxyphenyl]ethenyl]-2-methoxybenzene
CID 176915558
1-heptoxy-2-methoxy-4-[(E)-2-nitroethenyl]benzene
CID 19170401
4-[2-[4-[2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethenyl]-1,2-dimethylbenzene
CID 167643025
(E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 134814022
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
1-(3-methoxy-4-octoxyphenyl)-N-[4-[(3-methoxy-4-octoxyphenyl)methylideneamino]phenyl]methanimine
CID 102253343
tris[4-[(E)-2-(3,4-dihexoxyphenyl)ethenyl]phenyl]methanol
CID 42624735
tris((Z)-3-(4-decoxy-3-methoxyphenyl)-2-methylprop-2-enenitrile);tris((Z)-3-(4-hexoxy-3-methoxyphenyl)-2-methylprop-2-enenitrile);tetrakis((Z)-3-(3-methoxy-4-nonoxyphenyl)-2-methylprop-2-enenitrile)
CID 158488451
3,5-bis[(E)-2-(3-methoxy-4-pentoxyphenyl)ethenyl]-1,2-oxazole
CID 46947065
1-butoxy-4-(2,2-dibromoethenyl)-2-methoxybenzene
CID 129181829

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3-[2-(3-methoxy-4-octoxyphenyl)ethenyl]thiophene?
The IUPAC name of 2,5-dibromo-3-[2-(3-methoxy-4-octoxyphenyl)ethenyl]thiophene (CID 141141447) is 2,5-dibromo-3-[2-(3-methoxy-4-octoxyphenyl)ethenyl]thiophene.
What is the SMILES notation for 2,5-dibromo-3-[2-(3-methoxy-4-octoxyphenyl)ethenyl]thiophene?
The canonical SMILES for 2,5-dibromo-3-[2-(3-methoxy-4-octoxyphenyl)ethenyl]thiophene is CCCCCCCCOc1ccc(C=Cc2cc(Br)sc2Br)cc1OC.
What is the InChIKey of 2,5-dibromo-3-[2-(3-methoxy-4-octoxyphenyl)ethenyl]thiophene?
The InChIKey is HHVIQGNMGWGZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Br2O2S/c1-3-4-5-6-7-8-13-25-18-12-10-16(14-19(18)24-2)9-11-17-15-20(22)26-21(17)23/h9-12,14-15H,3-8,13H2,1-2H3.
What are the key properties of 2,5-dibromo-3-[2-(3-methoxy-4-octoxyphenyl)ethenyl]thiophene?
2,5-dibromo-3-[2-(3-methoxy-4-octoxyphenyl)ethenyl]thiophene has a molecular weight of 502.31 g/mol, XLogP of 8.19, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-[2-(3-methoxy-4-octoxyphenyl)ethenyl]thiophene is sourced from PubChem (CID 141141447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).