1,4-bis(2-ethylhexoxy)-2,5-bis[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene

C52H62O4 — CID 101390382

IUPAC1,4-bis(2-ethylhexoxy)-2,5-bis[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene
SMILESCCCCC(CC)COc1cc(/C=C/c2ccc(OCc3ccccc3)cc2)c(OCC(CC)CCCC)cc1/C=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C52H62O4/c1-5-9-17-41(7-3)37-55-51-35-48(30-24-44-27-33-50(34-28-44)54-40-46-21-15-12-16-22-46)52(56-38-42(8-4)18-10-6-2)36-47(51)29-23-43-25-31-49(32-26-43)53-39-45-19-13-11-14-20-45/h11-16,19-36,41-42H,5-10,17-18,37-40H2,1-4H3/b29-23+,30-24+
InChIKeyCGYKHWDQFGLJRI-HCTXVGCHSA-N
MW751.06 g/mol
LogP14.38
Rot. Bonds24

About 1,4-bis(2-ethylhexoxy)-2,5-bis[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene

1,4-bis(2-ethylhexoxy)-2,5-bis[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene (PubChem CID 101390382) has the molecular formula C52H62O4 and a molecular weight of 751.06 g/mol. Its IUPAC name is 1,4-bis(2-ethylhexoxy)-2,5-bis[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene.

Molecular Properties

Compound Name1,4-bis(2-ethylhexoxy)-2,5-bis[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene
PubChem CID101390382
Molecular FormulaC52H62O4
Molecular Weight751.06 g/mol
Exact Mass750.46
IUPAC Name1,4-bis(2-ethylhexoxy)-2,5-bis[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene
SMILESCCCCC(CC)COc1cc(/C=C/c2ccc(OCc3ccccc3)cc2)c(OCC(CC)CCCC)cc1/C=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C52H62O4/c1-5-9-17-41(7-3)37-55-51-35-48(30-24-44-27-33-50(34-28-44)54-40-46-21-15-12-16-22-46)52(56-38-42(8-4)18-10-6-2)36-47(51)29-23-43-25-31-49(32-26-43)53-39-45-19-13-11-14-20-45/h11-16,19-36,41-42H,5-10,17-18,37-40H2,1-4H3/b29-23+,30-24+
InChIKeyCGYKHWDQFGLJRI-HCTXVGCHSA-N
XLogP14.38
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.06
LogP ≤ 514.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-2-(4-bromophenyl)ethenyl]-5-[(2S)-2-ethylhexoxy]-2-[(2R)-2-ethylhexoxy]-4-[(E)-2-phenylethenyl]benzene
CID 135816764
4-[(E)-2-[2,5-bis(2-ethylhexoxy)-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-N-phenylaniline
CID 143348020
4-[2-[2-(2-ethylhexoxy)-5-methoxyphenyl]ethenyl]-N,N-diphenylaniline
CID 174488589
4-[(E)-2-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]-2,5-bis(2-ethylhexoxy)phenyl]ethenyl]-N,N-bis(4-bromophenyl)aniline
CID 59629901
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
2,5-dibromo-3-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]thiophene
CID 101392914
1-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxybenzene
CID 101056714
5-[(E)-2-[2-(2-ethylhexoxy)-5-methoxy-4-[(E)-2-(5-pentacyclo[8.7.1.02,9.03,8.014,18]octadeca-1(17),2(9),3(8),4,6,10,12,14(18),15-nonaenyl)ethenyl]phenyl]ethenyl]pentacyclo[8.7.1.02,9.03,8.014,18]octadeca-1(17),2(9),3(8),4,6,10,12,14(18),15-nonaene
CID 100987707
1-(2-ethylhexoxy)-4-(2-methoxyethenyl)benzene
CID 91115860
2-[4-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]-9,9-dioctylfluorene
CID 162420614
1,4-bis(2-ethylhexoxy)-2-[(E)-2-(4-isocyanophenyl)ethenyl]-5-nitrobenzene
CID 123871999
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2-ethylhexoxy)-2,5-bis[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene?
The IUPAC name of 1,4-bis(2-ethylhexoxy)-2,5-bis[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene (CID 101390382) is 1,4-bis(2-ethylhexoxy)-2,5-bis[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene.
What is the SMILES notation for 1,4-bis(2-ethylhexoxy)-2,5-bis[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene?
The canonical SMILES for 1,4-bis(2-ethylhexoxy)-2,5-bis[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene is CCCCC(CC)COc1cc(/C=C/c2ccc(OCc3ccccc3)cc2)c(OCC(CC)CCCC)cc1/C=C/c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1,4-bis(2-ethylhexoxy)-2,5-bis[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene?
The InChIKey is CGYKHWDQFGLJRI-HCTXVGCHSA-N. The full InChI is InChI=1S/C52H62O4/c1-5-9-17-41(7-3)37-55-51-35-48(30-24-44-27-33-50(34-28-44)54-40-46-21-15-12-16-22-46)52(56-38-42(8-4)18-10-6-2)36-47(51)29-23-43-25-31-49(32-26-43)53-39-45-19-13-11-14-20-45/h11-16,19-36,41-42H,5-10,17-18,37-40H2,1-4H3/b29-23+,30-24+.
What are the key properties of 1,4-bis(2-ethylhexoxy)-2,5-bis[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene?
1,4-bis(2-ethylhexoxy)-2,5-bis[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene has a molecular weight of 751.06 g/mol, XLogP of 14.38, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-ethylhexoxy)-2,5-bis[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene is sourced from PubChem (CID 101390382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).