4-[(E)-2-[4-[(E)-2-(4-formylphenyl)ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]benzaldehyde

C56H82O4 — CID 102237302

IUPAC4-[(E)-2-[4-[(E)-2-(4-formylphenyl)ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]benzaldehyde
SMILESCCCCCCCCCCCCCCCCOc1cc(/C=C/c2ccc(C=O)cc2)c(OCCCCCCCCCCCCCCCC)cc1/C=C/c1ccc(C=O)cc1
InChIInChI=1S/C56H82O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-43-59-55-45-54(42-40-50-33-37-52(48-58)38-34-50)56(46-53(55)41-39-49-31-35-51(47-57)36-32-49)60-44-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-42,45-48H,3-30,43-44H2,1-2H3/b41-39+,42-40+
InChIKeyPBVRBBZVSFTRMB-LMXNTIJMSA-N
MW819.27 g/mol
LogP17.37
Rot. Bonds38

About 4-[(E)-2-[4-[(E)-2-(4-formylphenyl)ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]benzaldehyde

4-[(E)-2-[4-[(E)-2-(4-formylphenyl)ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]benzaldehyde (PubChem CID 102237302) has the molecular formula C56H82O4 and a molecular weight of 819.27 g/mol. Its IUPAC name is 4-[(E)-2-[4-[(E)-2-(4-formylphenyl)ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]benzaldehyde.

Molecular Properties

Compound Name4-[(E)-2-[4-[(E)-2-(4-formylphenyl)ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]benzaldehyde
PubChem CID102237302
Molecular FormulaC56H82O4
Molecular Weight819.27 g/mol
Exact Mass818.62
IUPAC Name4-[(E)-2-[4-[(E)-2-(4-formylphenyl)ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]benzaldehyde
SMILESCCCCCCCCCCCCCCCCOc1cc(/C=C/c2ccc(C=O)cc2)c(OCCCCCCCCCCCCCCCC)cc1/C=C/c1ccc(C=O)cc1
InChIInChI=1S/C56H82O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-43-59-55-45-54(42-40-50-33-37-52(48-58)38-34-50)56(46-53(55)41-39-49-31-35-51(47-57)36-32-49)60-44-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-42,45-48H,3-30,43-44H2,1-2H3/b41-39+,42-40+
InChIKeyPBVRBBZVSFTRMB-LMXNTIJMSA-N
XLogP17.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.27
LogP ≤ 517.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-formyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxybenzaldehyde
CID 101201557
4-[(E)-2-[4-(dimethoxyphosphorylmethyl)-2,5-dihexoxyphenyl]ethenyl]benzaldehyde
CID 102026642
4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(Z)-2-pyridin-4-ylethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]pyridine
CID 177480609
N-[4-[(E)-2-[2,5-dihexoxy-4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 101129124
1,4-dioctoxy-2-[(E)-2-phenylethenyl]-5-[(E)-2-[4-[(E)-2-[4-[tris[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 102014093
4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hexadecoxy-5-methoxyphenyl]ethenyl]-N,N-dimethylaniline
CID 102389552
3,4-di(tetradecoxy)benzaldehyde
CID 23127451
4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene
CID 102415017
3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 11094483
4-[6-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyhexoxy]benzaldehyde
CID 102190987
1,4-bis[(E)-2-(4-ethenyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxybenzene
CID 101045476

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[(E)-2-(4-formylphenyl)ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]benzaldehyde?
The IUPAC name of 4-[(E)-2-[4-[(E)-2-(4-formylphenyl)ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]benzaldehyde (CID 102237302) is 4-[(E)-2-[4-[(E)-2-(4-formylphenyl)ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]benzaldehyde.
What is the SMILES notation for 4-[(E)-2-[4-[(E)-2-(4-formylphenyl)ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]benzaldehyde?
The canonical SMILES for 4-[(E)-2-[4-[(E)-2-(4-formylphenyl)ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]benzaldehyde is CCCCCCCCCCCCCCCCOc1cc(/C=C/c2ccc(C=O)cc2)c(OCCCCCCCCCCCCCCCC)cc1/C=C/c1ccc(C=O)cc1.
What is the InChIKey of 4-[(E)-2-[4-[(E)-2-(4-formylphenyl)ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]benzaldehyde?
The InChIKey is PBVRBBZVSFTRMB-LMXNTIJMSA-N. The full InChI is InChI=1S/C56H82O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-43-59-55-45-54(42-40-50-33-37-52(48-58)38-34-50)56(46-53(55)41-39-49-31-35-51(47-57)36-32-49)60-44-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-42,45-48H,3-30,43-44H2,1-2H3/b41-39+,42-40+.
What are the key properties of 4-[(E)-2-[4-[(E)-2-(4-formylphenyl)ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]benzaldehyde?
4-[(E)-2-[4-[(E)-2-(4-formylphenyl)ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]benzaldehyde has a molecular weight of 819.27 g/mol, XLogP of 17.37, 38 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-[(E)-2-(4-formylphenyl)ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]benzaldehyde is sourced from PubChem (CID 102237302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).