1-[(E)-2-(4-bromophenyl)ethenyl]-5-[(2S)-2-ethylhexoxy]-2-[(2R)-2-ethylhexoxy]-4-[(E)-2-phenylethenyl]benzene

C38H49BrO2 — CID 135816764

IUPAC1-[(E)-2-(4-bromophenyl)ethenyl]-5-[(2S)-2-ethylhexoxy]-2-[(2R)-2-ethylhexoxy]-4-[(E)-2-phenylethenyl]benzene
SMILESCCCC[C@@H](CC)COc1cc(/C=C/c2ccccc2)c(OC[C@@H](CC)CCCC)cc1/C=C/c1ccc(Br)cc1
InChIInChI=1S/C38H49BrO2/c1-5-9-14-30(7-3)28-40-37-27-35(23-19-33-20-24-36(39)25-21-33)38(41-29-31(8-4)15-10-6-2)26-34(37)22-18-32-16-12-11-13-17-32/h11-13,16-27,30-31H,5-10,14-15,28-29H2,1-4H3/b22-18+,23-19+/t30-,31+/m0/s1
InChIKeyHJBSQRPHDORCQR-ARCGTKJOSA-N
MW617.71 g/mol
LogP11.98
Rot. Bonds18

About 1-[(E)-2-(4-bromophenyl)ethenyl]-5-[(2S)-2-ethylhexoxy]-2-[(2R)-2-ethylhexoxy]-4-[(E)-2-phenylethenyl]benzene

1-[(E)-2-(4-bromophenyl)ethenyl]-5-[(2S)-2-ethylhexoxy]-2-[(2R)-2-ethylhexoxy]-4-[(E)-2-phenylethenyl]benzene (PubChem CID 135816764) has the molecular formula C38H49BrO2 and a molecular weight of 617.71 g/mol. Its IUPAC name is 1-[(E)-2-(4-bromophenyl)ethenyl]-5-[(2S)-2-ethylhexoxy]-2-[(2R)-2-ethylhexoxy]-4-[(E)-2-phenylethenyl]benzene.

Molecular Properties

Compound Name1-[(E)-2-(4-bromophenyl)ethenyl]-5-[(2S)-2-ethylhexoxy]-2-[(2R)-2-ethylhexoxy]-4-[(E)-2-phenylethenyl]benzene
PubChem CID135816764
Molecular FormulaC38H49BrO2
Molecular Weight617.71 g/mol
Exact Mass616.29
IUPAC Name1-[(E)-2-(4-bromophenyl)ethenyl]-5-[(2S)-2-ethylhexoxy]-2-[(2R)-2-ethylhexoxy]-4-[(E)-2-phenylethenyl]benzene
SMILESCCCC[C@@H](CC)COc1cc(/C=C/c2ccccc2)c(OC[C@@H](CC)CCCC)cc1/C=C/c1ccc(Br)cc1
InChIInChI=1S/C38H49BrO2/c1-5-9-14-30(7-3)28-40-37-27-35(23-19-33-20-24-36(39)25-21-33)38(41-29-31(8-4)15-10-6-2)26-34(37)22-18-32-16-12-11-13-17-32/h11-13,16-27,30-31H,5-10,14-15,28-29H2,1-4H3/b22-18+,23-19+/t30-,31+/m0/s1
InChIKeyHJBSQRPHDORCQR-ARCGTKJOSA-N
XLogP11.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.71
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(E)-2-(4-bromophenyl)ethenyl]-5-[(2S)-2-ethylhexoxy]-2-[(2R)-2-ethylhexoxy]-4-[(E)-2-phenylethenyl]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

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
1,4-bis(2-ethylhexoxy)-2,5-bis[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene
CID 101390382
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
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
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
4-bromo-2-[5-bromo-2-(2-ethylhexoxy)phenyl]-1-(2-ethylhexoxy)benzene
CID 169014033
2,5-dibromo-3-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]thiophene
CID 101392914
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
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
1,2-dibromo-4,5-bis(2-ethylhexoxy)benzene
CID 71351015

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-bromophenyl)ethenyl]-5-[(2S)-2-ethylhexoxy]-2-[(2R)-2-ethylhexoxy]-4-[(E)-2-phenylethenyl]benzene?
The IUPAC name of 1-[(E)-2-(4-bromophenyl)ethenyl]-5-[(2S)-2-ethylhexoxy]-2-[(2R)-2-ethylhexoxy]-4-[(E)-2-phenylethenyl]benzene (CID 135816764) is 1-[(E)-2-(4-bromophenyl)ethenyl]-5-[(2S)-2-ethylhexoxy]-2-[(2R)-2-ethylhexoxy]-4-[(E)-2-phenylethenyl]benzene.
What is the SMILES notation for 1-[(E)-2-(4-bromophenyl)ethenyl]-5-[(2S)-2-ethylhexoxy]-2-[(2R)-2-ethylhexoxy]-4-[(E)-2-phenylethenyl]benzene?
The canonical SMILES for 1-[(E)-2-(4-bromophenyl)ethenyl]-5-[(2S)-2-ethylhexoxy]-2-[(2R)-2-ethylhexoxy]-4-[(E)-2-phenylethenyl]benzene is CCCC[C@@H](CC)COc1cc(/C=C/c2ccccc2)c(OC[C@@H](CC)CCCC)cc1/C=C/c1ccc(Br)cc1.
What is the InChIKey of 1-[(E)-2-(4-bromophenyl)ethenyl]-5-[(2S)-2-ethylhexoxy]-2-[(2R)-2-ethylhexoxy]-4-[(E)-2-phenylethenyl]benzene?
The InChIKey is HJBSQRPHDORCQR-ARCGTKJOSA-N. The full InChI is InChI=1S/C38H49BrO2/c1-5-9-14-30(7-3)28-40-37-27-35(23-19-33-20-24-36(39)25-21-33)38(41-29-31(8-4)15-10-6-2)26-34(37)22-18-32-16-12-11-13-17-32/h11-13,16-27,30-31H,5-10,14-15,28-29H2,1-4H3/b22-18+,23-19+/t30-,31+/m0/s1.
What are the key properties of 1-[(E)-2-(4-bromophenyl)ethenyl]-5-[(2S)-2-ethylhexoxy]-2-[(2R)-2-ethylhexoxy]-4-[(E)-2-phenylethenyl]benzene?
1-[(E)-2-(4-bromophenyl)ethenyl]-5-[(2S)-2-ethylhexoxy]-2-[(2R)-2-ethylhexoxy]-4-[(E)-2-phenylethenyl]benzene has a molecular weight of 617.71 g/mol, XLogP of 11.98, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-bromophenyl)ethenyl]-5-[(2S)-2-ethylhexoxy]-2-[(2R)-2-ethylhexoxy]-4-[(E)-2-phenylethenyl]benzene is sourced from PubChem (CID 135816764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).