6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]quinoline

C31H27NO — CID 155766384

IUPAC6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]quinoline
SMILESCCCCCCOc1ccc(C#CC#Cc2ccccc2-c2ccc3ncccc3c2)cc1
InChIInChI=1S/C31H27NO/c1-2-3-4-9-23-33-29-19-16-25(17-20-29)11-5-6-12-26-13-7-8-15-30(26)27-18-21-31-28(24-27)14-10-22-32-31/h7-8,10,13-22,24H,2-4,9,23H2,1H3
InChIKeyAQAAXDUACGKUEE-UHFFFAOYSA-N
MW429.56 g/mol
LogP7.26
Rot. Bonds7

About 6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]quinoline

6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]quinoline (PubChem CID 155766384) has the molecular formula C31H27NO and a molecular weight of 429.56 g/mol. Its IUPAC name is 6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]quinoline.

Molecular Properties

Compound Name6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]quinoline
PubChem CID155766384
Molecular FormulaC31H27NO
Molecular Weight429.56 g/mol
Exact Mass429.21
IUPAC Name6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]quinoline
SMILESCCCCCCOc1ccc(C#CC#Cc2ccccc2-c2ccc3ncccc3c2)cc1
InChIInChI=1S/C31H27NO/c1-2-3-4-9-23-33-29-19-16-25(17-20-29)11-5-6-12-26-13-7-8-15-30(26)27-18-21-31-28(24-27)14-10-22-32-31/h7-8,10,13-22,24H,2-4,9,23H2,1H3
InChIKeyAQAAXDUACGKUEE-UHFFFAOYSA-N
XLogP7.26
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
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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Related Compounds

7-Benzyloxyquinoline
CID 3035604
1-Benzyl-6-methoxy-4-methylquinolinium chloride
CID 2834440
3-(6-Ethoxynaphthalen-2-yl)pyridine
CID 11557864
Biarylether alcohol quinoline, 5f
CID 16727105
Biarylether alcohol quinoline, 5g
CID 44472987
3-Benzyl-4-[3-(4-methoxyphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 44472991
US10155760, Example 74
CID 91938067
4-[1-(4-Methoxyphenyl)ethenyl]-2-methylquinoline
CID 91971313
2-(4-Ethoxyphenyl)quinoxaline
CID 765189
Quinoline, 4-(2,5-dimethoxystyryl)-
CID 5929717
4-(6-Methoxy-3-methylnaphthalen-2-yl)isoquinoline
CID 25034427
3-(3-Benzyl-6-methoxynaphthalen-2-yl)pyridine
CID 25129117

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]quinoline?
The IUPAC name of 6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]quinoline (CID 155766384) is 6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]quinoline.
What is the SMILES notation for 6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]quinoline?
The canonical SMILES for 6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]quinoline is CCCCCCOc1ccc(C#CC#Cc2ccccc2-c2ccc3ncccc3c2)cc1.
What is the InChIKey of 6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]quinoline?
The InChIKey is AQAAXDUACGKUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO/c1-2-3-4-9-23-33-29-19-16-25(17-20-29)11-5-6-12-26-13-7-8-15-30(26)27-18-21-31-28(24-27)14-10-22-32-31/h7-8,10,13-22,24H,2-4,9,23H2,1H3.
What are the key properties of 6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]quinoline?
6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]quinoline has a molecular weight of 429.56 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-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]quinoline is sourced from PubChem (CID 155766384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).