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

C37H46Br2O5 — CID 143125691

IUPAC1-bromo-4-[(E)-2-[4-[(E)-2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]-5-methoxy-2-methylbenzene
SMILESCOc1cc(/C=C/c2cc(OC)c(/C=C/c3cc(C)c(Br)cc3OC)cc2OCCC(C)CCCC(C)C)c(OC)cc1Br
InChIInChI=1S/C37H46Br2O5/c1-24(2)10-9-11-25(3)16-17-44-36-20-28(13-12-27-18-26(4)31(38)22-34(27)41-6)33(40-5)19-30(36)15-14-29-21-37(43-8)32(39)23-35(29)42-7/h12-15,18-25H,9-11,16-17H2,1-8H3/b13-12+,15-14+
InChIKeyQOQOGEIEFTVFAA-SQIWNDBBSA-N
MW730.58 g/mol
LogP11.13
Rot. Bonds16

About 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

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 (PubChem CID 143125691) has the molecular formula C37H46Br2O5 and a molecular weight of 730.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-bromo-4-[(E)-2-[4-[(E)-2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]-5-methoxy-2-methylbenzene
PubChem CID143125691
Molecular FormulaC37H46Br2O5
Molecular Weight730.58 g/mol
Exact Mass728.17
IUPAC Name1-bromo-4-[(E)-2-[4-[(E)-2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]-5-methoxy-2-methylbenzene
SMILESCOc1cc(/C=C/c2cc(OC)c(/C=C/c3cc(C)c(Br)cc3OC)cc2OCCC(C)CCCC(C)C)c(OC)cc1Br
InChIInChI=1S/C37H46Br2O5/c1-24(2)10-9-11-25(3)16-17-44-36-20-28(13-12-27-18-26(4)31(38)22-34(27)41-6)33(40-5)19-30(36)15-14-29-21-37(43-8)32(39)23-35(29)42-7/h12-15,18-25H,9-11,16-17H2,1-8H3/b13-12+,15-14+
InChIKeyQOQOGEIEFTVFAA-SQIWNDBBSA-N
XLogP11.13
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.58
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1,4-bis[2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-2-(3,7-dimethyloctoxy)-5-methoxybenzene
CID 90703058
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
1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride
CID 68520492
CID 89078623
CID 89078623
1,4-bis(3,7-dimethyloctoxy)-2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 58908179
1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene
CID 98126089
2-bromo-5-[2-[4-[2-(5-bromo-2,3-dihydrothiophen-2-yl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]thiophene
CID 77468811
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
(Z)-2-[4-[(Z)-1-cyano-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-methylphenyl]ethenyl]-5-(3,7-dimethyloctoxy)-2-(hydroxymethyl)phenyl]but-2-enenitrile
CID 121276422

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(/C=C/c2cc(OC)c(/C=C/c3cc(C)c(Br)cc3OC)cc2OCCC(C)CCCC(C)C)c(OC)cc1Br.
What is the InChIKey of 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?
The InChIKey is QOQOGEIEFTVFAA-SQIWNDBBSA-N. The full InChI is InChI=1S/C37H46Br2O5/c1-24(2)10-9-11-25(3)16-17-44-36-20-28(13-12-27-18-26(4)31(38)22-34(27)41-6)33(40-5)19-30(36)15-14-29-21-37(43-8)32(39)23-35(29)42-7/h12-15,18-25H,9-11,16-17H2,1-8H3/b13-12+,15-14+.
What are the key properties of 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?
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 has a molecular weight of 730.58 g/mol, XLogP of 11.13, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143125691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).