1,4-dibromo-2,5-bis[(E)-2-(4-butoxyphenyl)ethenyl]benzene

C30H32Br2O2 — CID 86600085

IUPAC1,4-dibromo-2,5-bis[(E)-2-(4-butoxyphenyl)ethenyl]benzene
SMILESCCCCOc1ccc(/C=C/c2cc(Br)c(/C=C/c3ccc(OCCCC)cc3)cc2Br)cc1
InChIInChI=1S/C30H32Br2O2/c1-3-5-19-33-27-15-9-23(10-16-27)7-13-25-21-30(32)26(22-29(25)31)14-8-24-11-17-28(18-12-24)34-20-6-4-2/h7-18,21-22H,3-6,19-20H2,1-2H3/b13-7+,14-8+
InChIKeyLEQHCDSDSLHWIB-FNCQTZNRSA-N
MW584.39 g/mol
LogP9.91
Rot. Bonds12

About 1,4-dibromo-2,5-bis[(E)-2-(4-butoxyphenyl)ethenyl]benzene

1,4-dibromo-2,5-bis[(E)-2-(4-butoxyphenyl)ethenyl]benzene (PubChem CID 86600085) has the molecular formula C30H32Br2O2 and a molecular weight of 584.39 g/mol. Its IUPAC name is 1,4-dibromo-2,5-bis[(E)-2-(4-butoxyphenyl)ethenyl]benzene.

Molecular Properties

Compound Name1,4-dibromo-2,5-bis[(E)-2-(4-butoxyphenyl)ethenyl]benzene
PubChem CID86600085
Molecular FormulaC30H32Br2O2
Molecular Weight584.39 g/mol
Exact Mass582.08
IUPAC Name1,4-dibromo-2,5-bis[(E)-2-(4-butoxyphenyl)ethenyl]benzene
SMILESCCCCOc1ccc(/C=C/c2cc(Br)c(/C=C/c3ccc(OCCCC)cc3)cc2Br)cc1
InChIInChI=1S/C30H32Br2O2/c1-3-5-19-33-27-15-9-23(10-16-27)7-13-25-21-30(32)26(22-29(25)31)14-8-24-11-17-28(18-12-24)34-20-6-4-2/h7-18,21-22H,3-6,19-20H2,1-2H3/b13-7+,14-8+
InChIKeyLEQHCDSDSLHWIB-FNCQTZNRSA-N
XLogP9.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.39
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,4-dibromo-2,5-bis[(E)-2-(4-butoxyphenyl)ethenyl]benzene 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

3-[4-[(E)-2-[2,5-dibromo-4-[(E)-2-[4-(3-sulfopropoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]propane-1-sulfonic acid
CID 101432965
1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene
CID 141172916
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N,N-bis(4-octoxyphenyl)aniline
CID 101479951
3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 11094483
1,3-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]-5-iodobenzene
CID 11029098
5-[2-(4-butoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 86208123
1-butoxy-4-[(E)-3,3-dimethylbut-1-enyl]benzene
CID 167030876
4-[(E)-2-(4-decoxyphenyl)ethenyl]pyridine
CID 12055704
2-[(E)-2-(4-ethynylphenyl)ethenyl]-1,4-dioctoxybenzene
CID 11655552
5-[2-(4-propoxyphenyl)ethenyl]benzene-1,3-diol
CID 67436297

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2,5-bis[(E)-2-(4-butoxyphenyl)ethenyl]benzene?
The IUPAC name of 1,4-dibromo-2,5-bis[(E)-2-(4-butoxyphenyl)ethenyl]benzene (CID 86600085) is 1,4-dibromo-2,5-bis[(E)-2-(4-butoxyphenyl)ethenyl]benzene.
What is the SMILES notation for 1,4-dibromo-2,5-bis[(E)-2-(4-butoxyphenyl)ethenyl]benzene?
The canonical SMILES for 1,4-dibromo-2,5-bis[(E)-2-(4-butoxyphenyl)ethenyl]benzene is CCCCOc1ccc(/C=C/c2cc(Br)c(/C=C/c3ccc(OCCCC)cc3)cc2Br)cc1.
What is the InChIKey of 1,4-dibromo-2,5-bis[(E)-2-(4-butoxyphenyl)ethenyl]benzene?
The InChIKey is LEQHCDSDSLHWIB-FNCQTZNRSA-N. The full InChI is InChI=1S/C30H32Br2O2/c1-3-5-19-33-27-15-9-23(10-16-27)7-13-25-21-30(32)26(22-29(25)31)14-8-24-11-17-28(18-12-24)34-20-6-4-2/h7-18,21-22H,3-6,19-20H2,1-2H3/b13-7+,14-8+.
What are the key properties of 1,4-dibromo-2,5-bis[(E)-2-(4-butoxyphenyl)ethenyl]benzene?
1,4-dibromo-2,5-bis[(E)-2-(4-butoxyphenyl)ethenyl]benzene has a molecular weight of 584.39 g/mol, XLogP of 9.91, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2,5-bis[(E)-2-(4-butoxyphenyl)ethenyl]benzene is sourced from PubChem (CID 86600085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).