2-[2-(2,4-dioctoxyphenyl)ethenyl]quinoline

C33H45NO2 — CID 53440865

IUPAC2-[2-(2,4-dioctoxyphenyl)ethenyl]quinoline
SMILESCCCCCCCCOc1ccc(C=Cc2ccc3ccccc3n2)c(OCCCCCCCC)c1
InChIInChI=1S/C33H45NO2/c1-3-5-7-9-11-15-25-35-31-24-21-29(33(27-31)36-26-16-12-10-8-6-4-2)20-23-30-22-19-28-17-13-14-18-32(28)34-30/h13-14,17-24,27H,3-12,15-16,25-26H2,1-2H3
InChIKeyZTIOSSQYEYBIPZ-UHFFFAOYSA-N
MW487.73 g/mol
LogP9.88
Rot. Bonds18

About 2-[2-(2,4-dioctoxyphenyl)ethenyl]quinoline

2-[2-(2,4-dioctoxyphenyl)ethenyl]quinoline (PubChem CID 53440865) has the molecular formula C33H45NO2 and a molecular weight of 487.73 g/mol. Its IUPAC name is 2-[2-(2,4-dioctoxyphenyl)ethenyl]quinoline.

Molecular Properties

Compound Name2-[2-(2,4-dioctoxyphenyl)ethenyl]quinoline
PubChem CID53440865
Molecular FormulaC33H45NO2
Molecular Weight487.73 g/mol
Exact Mass487.35
IUPAC Name2-[2-(2,4-dioctoxyphenyl)ethenyl]quinoline
SMILESCCCCCCCCOc1ccc(C=Cc2ccc3ccccc3n2)c(OCCCCCCCC)c1
InChIInChI=1S/C33H45NO2/c1-3-5-7-9-11-15-25-35-31-24-21-29(33(27-31)36-26-16-12-10-8-6-4-2)20-23-30-22-19-28-17-13-14-18-32(28)34-30/h13-14,17-24,27H,3-12,15-16,25-26H2,1-2H3
InChIKeyZTIOSSQYEYBIPZ-UHFFFAOYSA-N
XLogP9.88
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.73
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dioctoxyphenyl)ethenyl]quinoline?
The IUPAC name of 2-[2-(2,4-dioctoxyphenyl)ethenyl]quinoline (CID 53440865) is 2-[2-(2,4-dioctoxyphenyl)ethenyl]quinoline.
What is the SMILES notation for 2-[2-(2,4-dioctoxyphenyl)ethenyl]quinoline?
The canonical SMILES for 2-[2-(2,4-dioctoxyphenyl)ethenyl]quinoline is CCCCCCCCOc1ccc(C=Cc2ccc3ccccc3n2)c(OCCCCCCCC)c1.
What is the InChIKey of 2-[2-(2,4-dioctoxyphenyl)ethenyl]quinoline?
The InChIKey is ZTIOSSQYEYBIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45NO2/c1-3-5-7-9-11-15-25-35-31-24-21-29(33(27-31)36-26-16-12-10-8-6-4-2)20-23-30-22-19-28-17-13-14-18-32(28)34-30/h13-14,17-24,27H,3-12,15-16,25-26H2,1-2H3.
What are the key properties of 2-[2-(2,4-dioctoxyphenyl)ethenyl]quinoline?
2-[2-(2,4-dioctoxyphenyl)ethenyl]quinoline has a molecular weight of 487.73 g/mol, XLogP of 9.88, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dioctoxyphenyl)ethenyl]quinoline is sourced from PubChem (CID 53440865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).