4-[(E)-2-[2,5-bis(2-ethylhexoxy)-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-N-phenylaniline

C45H57NO2 — CID 143348020

IUPAC4-[(E)-2-[2,5-bis(2-ethylhexoxy)-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-N-phenylaniline
SMILESCCCCC(CC)COc1cc(/C=C/c2ccc(Nc3ccccc3)cc2)c(OCC(CC)CCCC)cc1/C=C/c1ccc(C)cc1
InChIInChI=1S/C45H57NO2/c1-6-10-15-36(8-3)33-47-44-32-41(28-24-39-25-29-43(30-26-39)46-42-17-13-12-14-18-42)45(48-34-37(9-4)16-11-7-2)31-40(44)27-23-38-21-19-35(5)20-22-38/h12-14,17-32,36-37,46H,6-11,15-16,33-34H2,1-5H3/b27-23+,28-24+
InChIKeyMQZQPQXGWGBGPB-LMCGJEQXSA-N
MW643.96 g/mol
LogP13.27
Rot. Bonds20

About 4-[(E)-2-[2,5-bis(2-ethylhexoxy)-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-N-phenylaniline

4-[(E)-2-[2,5-bis(2-ethylhexoxy)-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-N-phenylaniline (PubChem CID 143348020) has the molecular formula C45H57NO2 and a molecular weight of 643.96 g/mol. Its IUPAC name is 4-[(E)-2-[2,5-bis(2-ethylhexoxy)-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-N-phenylaniline.

Molecular Properties

Compound Name4-[(E)-2-[2,5-bis(2-ethylhexoxy)-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-N-phenylaniline
PubChem CID143348020
Molecular FormulaC45H57NO2
Molecular Weight643.96 g/mol
Exact Mass643.44
IUPAC Name4-[(E)-2-[2,5-bis(2-ethylhexoxy)-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-N-phenylaniline
SMILESCCCCC(CC)COc1cc(/C=C/c2ccc(Nc3ccccc3)cc2)c(OCC(CC)CCCC)cc1/C=C/c1ccc(C)cc1
InChIInChI=1S/C45H57NO2/c1-6-10-15-36(8-3)33-47-44-32-41(28-24-39-25-29-43(30-26-39)46-42-17-13-12-14-18-42)45(48-34-37(9-4)16-11-7-2)31-40(44)27-23-38-21-19-35(5)20-22-38/h12-14,17-32,36-37,46H,6-11,15-16,33-34H2,1-5H3/b27-23+,28-24+
InChIKeyMQZQPQXGWGBGPB-LMCGJEQXSA-N
XLogP13.27
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.96
LogP ≤ 513.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
1,4-bis(2-ethylhexoxy)-2,5-bis[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene
CID 101390382
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
2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene
CID 23594373
4-[2-[2-(2-ethylhexoxy)-5-methoxyphenyl]ethenyl]-N,N-diphenylaniline
CID 174488589
2-[4-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]-9,9-dioctylfluorene
CID 162420614
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
1,4-bis(2-ethylhexoxy)-2-[(E)-2-(4-isocyanophenyl)ethenyl]-5-nitrobenzene
CID 123871999
2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene
CID 89086695
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
2,5-bis[2-[3-(2-ethylhexoxy)phenyl]ethenyl]-6-methyl-3-[4-(4-methylphenyl)phenyl]pyridine
CID 72604608

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[2,5-bis(2-ethylhexoxy)-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-N-phenylaniline?
The IUPAC name of 4-[(E)-2-[2,5-bis(2-ethylhexoxy)-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-N-phenylaniline (CID 143348020) is 4-[(E)-2-[2,5-bis(2-ethylhexoxy)-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-N-phenylaniline.
What is the SMILES notation for 4-[(E)-2-[2,5-bis(2-ethylhexoxy)-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-N-phenylaniline?
The canonical SMILES for 4-[(E)-2-[2,5-bis(2-ethylhexoxy)-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-N-phenylaniline is CCCCC(CC)COc1cc(/C=C/c2ccc(Nc3ccccc3)cc2)c(OCC(CC)CCCC)cc1/C=C/c1ccc(C)cc1.
What is the InChIKey of 4-[(E)-2-[2,5-bis(2-ethylhexoxy)-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-N-phenylaniline?
The InChIKey is MQZQPQXGWGBGPB-LMCGJEQXSA-N. The full InChI is InChI=1S/C45H57NO2/c1-6-10-15-36(8-3)33-47-44-32-41(28-24-39-25-29-43(30-26-39)46-42-17-13-12-14-18-42)45(48-34-37(9-4)16-11-7-2)31-40(44)27-23-38-21-19-35(5)20-22-38/h12-14,17-32,36-37,46H,6-11,15-16,33-34H2,1-5H3/b27-23+,28-24+.
What are the key properties of 4-[(E)-2-[2,5-bis(2-ethylhexoxy)-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-N-phenylaniline?
4-[(E)-2-[2,5-bis(2-ethylhexoxy)-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-N-phenylaniline has a molecular weight of 643.96 g/mol, XLogP of 13.27, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[2,5-bis(2-ethylhexoxy)-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-N-phenylaniline is sourced from PubChem (CID 143348020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).