2-[2-(4-dodecoxy-3-methoxyphenyl)ethenyl]quinoline

C30H39NO2 — CID 54406223

IUPAC2-[2-(4-dodecoxy-3-methoxyphenyl)ethenyl]quinoline
SMILESCCCCCCCCCCCCOc1ccc(C=Cc2ccc3ccccc3n2)cc1OC
InChIInChI=1S/C30H39NO2/c1-3-4-5-6-7-8-9-10-11-14-23-33-29-22-18-25(24-30(29)32-2)17-20-27-21-19-26-15-12-13-16-28(26)31-27/h12-13,15-22,24H,3-11,14,23H2,1-2H3
InChIKeyVQWGCFKMUFNLIK-UHFFFAOYSA-N
MW445.65 g/mol
LogP8.71
Rot. Bonds15

About 2-[2-(4-dodecoxy-3-methoxyphenyl)ethenyl]quinoline

2-[2-(4-dodecoxy-3-methoxyphenyl)ethenyl]quinoline (PubChem CID 54406223) has the molecular formula C30H39NO2 and a molecular weight of 445.65 g/mol. Its IUPAC name is 2-[2-(4-dodecoxy-3-methoxyphenyl)ethenyl]quinoline.

Molecular Properties

Compound Name2-[2-(4-dodecoxy-3-methoxyphenyl)ethenyl]quinoline
PubChem CID54406223
Molecular FormulaC30H39NO2
Molecular Weight445.65 g/mol
Exact Mass445.30
IUPAC Name2-[2-(4-dodecoxy-3-methoxyphenyl)ethenyl]quinoline
SMILESCCCCCCCCCCCCOc1ccc(C=Cc2ccc3ccccc3n2)cc1OC
InChIInChI=1S/C30H39NO2/c1-3-4-5-6-7-8-9-10-11-14-23-33-29-22-18-25(24-30(29)32-2)17-20-27-21-19-26-15-12-13-16-28(26)31-27/h12-13,15-22,24H,3-11,14,23H2,1-2H3
InChIKeyVQWGCFKMUFNLIK-UHFFFAOYSA-N
XLogP8.71
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.65
LogP ≤ 58.71
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-(4-dodecoxy-3-methoxyphenyl)ethenyl]quinoline?
The IUPAC name of 2-[2-(4-dodecoxy-3-methoxyphenyl)ethenyl]quinoline (CID 54406223) is 2-[2-(4-dodecoxy-3-methoxyphenyl)ethenyl]quinoline.
What is the SMILES notation for 2-[2-(4-dodecoxy-3-methoxyphenyl)ethenyl]quinoline?
The canonical SMILES for 2-[2-(4-dodecoxy-3-methoxyphenyl)ethenyl]quinoline is CCCCCCCCCCCCOc1ccc(C=Cc2ccc3ccccc3n2)cc1OC.
What is the InChIKey of 2-[2-(4-dodecoxy-3-methoxyphenyl)ethenyl]quinoline?
The InChIKey is VQWGCFKMUFNLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO2/c1-3-4-5-6-7-8-9-10-11-14-23-33-29-22-18-25(24-30(29)32-2)17-20-27-21-19-26-15-12-13-16-28(26)31-27/h12-13,15-22,24H,3-11,14,23H2,1-2H3.
What are the key properties of 2-[2-(4-dodecoxy-3-methoxyphenyl)ethenyl]quinoline?
2-[2-(4-dodecoxy-3-methoxyphenyl)ethenyl]quinoline has a molecular weight of 445.65 g/mol, XLogP of 8.71, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-dodecoxy-3-methoxyphenyl)ethenyl]quinoline is sourced from PubChem (CID 54406223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).