1,4-bis[2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-2-(3,7-dimethyloctoxy)-5-methoxybenzene

C37H46Br2O6 — CID 90703058

IUPAC1,4-bis[2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-2-(3,7-dimethyloctoxy)-5-methoxybenzene
SMILESCOc1cc(C=Cc2cc(OCCC(C)CCCC(C)C)c(C=Cc3cc(OC)c(Br)cc3OC)cc2OC)c(OC)cc1Br
InChIInChI=1S/C37H46Br2O6/c1-24(2)10-9-11-25(3)16-17-45-35-19-26(12-13-27-20-36(43-7)30(38)22-33(27)41-5)32(40-4)18-29(35)15-14-28-21-37(44-8)31(39)23-34(28)42-6/h12-15,18-25H,9-11,16-17H2,1-8H3
InChIKeyWOBLFQYPQKLPIK-UHFFFAOYSA-N
MW746.58 g/mol
LogP10.83
Rot. Bonds17

About 1,4-bis[2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-2-(3,7-dimethyloctoxy)-5-methoxybenzene

1,4-bis[2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-2-(3,7-dimethyloctoxy)-5-methoxybenzene (PubChem CID 90703058) has the molecular formula C37H46Br2O6 and a molecular weight of 746.58 g/mol. Its IUPAC name is 1,4-bis[2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-2-(3,7-dimethyloctoxy)-5-methoxybenzene.

Molecular Properties

Compound Name1,4-bis[2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-2-(3,7-dimethyloctoxy)-5-methoxybenzene
PubChem CID90703058
Molecular FormulaC37H46Br2O6
Molecular Weight746.58 g/mol
Exact Mass744.17
IUPAC Name1,4-bis[2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-2-(3,7-dimethyloctoxy)-5-methoxybenzene
SMILESCOc1cc(C=Cc2cc(OCCC(C)CCCC(C)C)c(C=Cc3cc(OC)c(Br)cc3OC)cc2OC)c(OC)cc1Br
InChIInChI=1S/C37H46Br2O6/c1-24(2)10-9-11-25(3)16-17-45-35-19-26(12-13-27-20-36(43-7)30(38)22-33(27)41-5)32(40-4)18-29(35)15-14-28-21-37(44-8)31(39)23-34(28)42-6/h12-15,18-25H,9-11,16-17H2,1-8H3
InChIKeyWOBLFQYPQKLPIK-UHFFFAOYSA-N
XLogP10.83
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.58
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-[(E)-2-[4-[(E)-2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]-5-methoxy-2-methylbenzene
CID 143125691
1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene
CID 22174235
4-[(E)-2-[4-[(E)-2-[2,5-bis[(3S)-3,7-dimethyloctoxy]-4-formylphenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]benzaldehyde
CID 102037476
CID 89078623
CID 89078623
1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene
CID 98126089
1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride
CID 68520492
2-bromo-5-[2-[4-[2-(5-bromo-2,3-dihydrothiophen-2-yl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]thiophene
CID 77468811
1,4-bis(3,7-dimethyloctoxy)-2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 58908179
2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene
CID 100942085
2,3,6,7,10,11-hexakis(3,7-dimethyloctoxy)triphenylene
CID 11320772
5-(2,5-dibromo-4-methoxyphenoxy)-3-methylpentane-1-sulfonamide
CID 79406228
N-[4-[2-[4-[2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-(2-phenylethenyl)phenyl]ethenyl]phenyl]ethynyl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-[2-[4-(2-phenylethenyl)phenyl]ethynyl]aniline
CID 58749960

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-2-(3,7-dimethyloctoxy)-5-methoxybenzene?
The IUPAC name of 1,4-bis[2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-2-(3,7-dimethyloctoxy)-5-methoxybenzene (CID 90703058) is 1,4-bis[2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-2-(3,7-dimethyloctoxy)-5-methoxybenzene.
What is the SMILES notation for 1,4-bis[2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-2-(3,7-dimethyloctoxy)-5-methoxybenzene?
The canonical SMILES for 1,4-bis[2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-2-(3,7-dimethyloctoxy)-5-methoxybenzene is COc1cc(C=Cc2cc(OCCC(C)CCCC(C)C)c(C=Cc3cc(OC)c(Br)cc3OC)cc2OC)c(OC)cc1Br.
What is the InChIKey of 1,4-bis[2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-2-(3,7-dimethyloctoxy)-5-methoxybenzene?
The InChIKey is WOBLFQYPQKLPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46Br2O6/c1-24(2)10-9-11-25(3)16-17-45-35-19-26(12-13-27-20-36(43-7)30(38)22-33(27)41-5)32(40-4)18-29(35)15-14-28-21-37(44-8)31(39)23-34(28)42-6/h12-15,18-25H,9-11,16-17H2,1-8H3.
What are the key properties of 1,4-bis[2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-2-(3,7-dimethyloctoxy)-5-methoxybenzene?
1,4-bis[2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-2-(3,7-dimethyloctoxy)-5-methoxybenzene has a molecular weight of 746.58 g/mol, XLogP of 10.83, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-2-(3,7-dimethyloctoxy)-5-methoxybenzene is sourced from PubChem (CID 90703058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).