1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene

C44H54O — CID 72543276

IUPAC1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene
SMILESCCCCCCCCc1ccc(C=Cc2ccc(Oc3ccc(C=Cc4ccc(CCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H54O/c1-3-5-7-9-11-13-15-37-17-21-39(22-18-37)25-27-41-29-33-43(34-30-41)45-44-35-31-42(32-36-44)28-26-40-23-19-38(20-24-40)16-14-12-10-8-6-4-2/h17-36H,3-16H2,1-2H3
InChIKeyLQKMDPQEWJSJSL-UHFFFAOYSA-N
MW598.92 g/mol
LogP13.63
Rot. Bonds20

About 1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene

1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene (PubChem CID 72543276) has the molecular formula C44H54O and a molecular weight of 598.92 g/mol. Its IUPAC name is 1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene.

Molecular Properties

Compound Name1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene
PubChem CID72543276
Molecular FormulaC44H54O
Molecular Weight598.92 g/mol
Exact Mass598.42
IUPAC Name1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene
SMILESCCCCCCCCc1ccc(C=Cc2ccc(Oc3ccc(C=Cc4ccc(CCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H54O/c1-3-5-7-9-11-13-15-37-17-21-39(22-18-37)25-27-41-29-33-43(34-30-41)45-44-35-31-42(32-36-44)28-26-40-23-19-38(20-24-40)16-14-12-10-8-6-4-2/h17-36H,3-16H2,1-2H3
InChIKeyLQKMDPQEWJSJSL-UHFFFAOYSA-N
XLogP13.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.92
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
4-(4-hexylphenoxy)benzaldehyde
CID 142415162
1-ethoxy-4-[(E)-2-(4-octylphenyl)ethenyl]benzene
CID 22662535
1-methyl-4-(4-octylphenoxy)benzene
CID 174658357
1-nonyl-4-(4-nonylphenoxy)benzene;2-silylethylsilane
CID 173283482
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
CID 173328821
4-[2-(4-hexylphenyl)ethenyl]-N-[4-[2-(4-hexylphenyl)ethenyl]phenyl]-N-methylaniline
CID 72543298
4-(4-dodecylphenoxy)phenol
CID 134258509
1-methyl-4-(4-pentylphenoxy)benzene
CID 142415125
4-(4-butylphenoxy)benzaldehyde
CID 10824839
1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene
CID 59413222
1-pentyl-4-[2-[4-[4-[2-(4-pentylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene
CID 72543307

Frequently Asked Questions

What is the IUPAC name of 1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene?
The IUPAC name of 1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene (CID 72543276) is 1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene.
What is the SMILES notation for 1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene?
The canonical SMILES for 1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene is CCCCCCCCc1ccc(C=Cc2ccc(Oc3ccc(C=Cc4ccc(CCCCCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene?
The InChIKey is LQKMDPQEWJSJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54O/c1-3-5-7-9-11-13-15-37-17-21-39(22-18-37)25-27-41-29-33-43(34-30-41)45-44-35-31-42(32-36-44)28-26-40-23-19-38(20-24-40)16-14-12-10-8-6-4-2/h17-36H,3-16H2,1-2H3.
What are the key properties of 1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene?
1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene has a molecular weight of 598.92 g/mol, XLogP of 13.63, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene is sourced from PubChem (CID 72543276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).