6-[2-[2-(4-hexoxyphenyl)ethynyl]phenyl]quinoline

C29H27NO — CID 139474569

IUPAC6-[2-[2-(4-hexoxyphenyl)ethynyl]phenyl]quinoline
SMILESCCCCCCOc1ccc(C#Cc2ccccc2-c2ccc3ncccc3c2)cc1
InChIInChI=1S/C29H27NO/c1-2-3-4-7-21-31-27-17-13-23(14-18-27)12-15-24-9-5-6-11-28(24)25-16-19-29-26(22-25)10-8-20-30-29/h5-6,8-11,13-14,16-20,22H,2-4,7,21H2,1H3
InChIKeyHZFUEVYVUPRWFF-UHFFFAOYSA-N
MW405.54 g/mol
LogP7.26
Rot. Bonds7

About 6-[2-[2-(4-hexoxyphenyl)ethynyl]phenyl]quinoline

6-[2-[2-(4-hexoxyphenyl)ethynyl]phenyl]quinoline (PubChem CID 139474569) has the molecular formula C29H27NO and a molecular weight of 405.54 g/mol. Its IUPAC name is 6-[2-[2-(4-hexoxyphenyl)ethynyl]phenyl]quinoline.

Molecular Properties

Compound Name6-[2-[2-(4-hexoxyphenyl)ethynyl]phenyl]quinoline
PubChem CID139474569
Molecular FormulaC29H27NO
Molecular Weight405.54 g/mol
Exact Mass405.21
IUPAC Name6-[2-[2-(4-hexoxyphenyl)ethynyl]phenyl]quinoline
SMILESCCCCCCOc1ccc(C#Cc2ccccc2-c2ccc3ncccc3c2)cc1
InChIInChI=1S/C29H27NO/c1-2-3-4-7-21-31-27-17-13-23(14-18-27)12-15-24-9-5-6-11-28(24)25-16-19-29-26(22-25)10-8-20-30-29/h5-6,8-11,13-14,16-20,22H,2-4,7,21H2,1H3
InChIKeyHZFUEVYVUPRWFF-UHFFFAOYSA-N
XLogP7.26
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(4-hexoxyphenyl)ethynyl]phenyl]quinoline?
The IUPAC name of 6-[2-[2-(4-hexoxyphenyl)ethynyl]phenyl]quinoline (CID 139474569) is 6-[2-[2-(4-hexoxyphenyl)ethynyl]phenyl]quinoline.
What is the SMILES notation for 6-[2-[2-(4-hexoxyphenyl)ethynyl]phenyl]quinoline?
The canonical SMILES for 6-[2-[2-(4-hexoxyphenyl)ethynyl]phenyl]quinoline is CCCCCCOc1ccc(C#Cc2ccccc2-c2ccc3ncccc3c2)cc1.
What is the InChIKey of 6-[2-[2-(4-hexoxyphenyl)ethynyl]phenyl]quinoline?
The InChIKey is HZFUEVYVUPRWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO/c1-2-3-4-7-21-31-27-17-13-23(14-18-27)12-15-24-9-5-6-11-28(24)25-16-19-29-26(22-25)10-8-20-30-29/h5-6,8-11,13-14,16-20,22H,2-4,7,21H2,1H3.
What are the key properties of 6-[2-[2-(4-hexoxyphenyl)ethynyl]phenyl]quinoline?
6-[2-[2-(4-hexoxyphenyl)ethynyl]phenyl]quinoline has a molecular weight of 405.54 g/mol, XLogP of 7.26, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-(4-hexoxyphenyl)ethynyl]phenyl]quinoline is sourced from PubChem (CID 139474569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).