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

C31H31NO — CID 153341575

IUPACethene;6-[2-[2-(4-hexoxyphenyl)ethynyl]phenyl]quinoline
SMILESC=C.CCCCCCOc1ccc(C#Cc2ccccc2-c2ccc3ncccc3c2)cc1
InChIInChI=1S/C29H27NO.C2H4/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;1-2/h5-6,8-11,13-14,16-20,22H,2-4,7,21H2,1H3;1-2H2
InChIKeyWWGMKPPZBHJFFM-UHFFFAOYSA-N
MW433.60 g/mol
LogP8.06
Rot. Bonds7

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

ethene;6-[2-[2-(4-hexoxyphenyl)ethynyl]phenyl]quinoline (PubChem CID 153341575) has the molecular formula C31H31NO and a molecular weight of 433.60 g/mol. Its IUPAC name is ethene;6-[2-[2-(4-hexoxyphenyl)ethynyl]phenyl]quinoline.

Molecular Properties

Compound Nameethene;6-[2-[2-(4-hexoxyphenyl)ethynyl]phenyl]quinoline
PubChem CID153341575
Molecular FormulaC31H31NO
Molecular Weight433.60 g/mol
Exact Mass433.24
IUPAC Nameethene;6-[2-[2-(4-hexoxyphenyl)ethynyl]phenyl]quinoline
SMILESC=C.CCCCCCOc1ccc(C#Cc2ccccc2-c2ccc3ncccc3c2)cc1
InChIInChI=1S/C29H27NO.C2H4/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;1-2/h5-6,8-11,13-14,16-20,22H,2-4,7,21H2,1H3;1-2H2
InChIKeyWWGMKPPZBHJFFM-UHFFFAOYSA-N
XLogP8.06
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 ethene;6-[2-[2-(4-hexoxyphenyl)ethynyl]phenyl]quinoline?
The IUPAC name of ethene;6-[2-[2-(4-hexoxyphenyl)ethynyl]phenyl]quinoline (CID 153341575) is ethene;6-[2-[2-(4-hexoxyphenyl)ethynyl]phenyl]quinoline.
What is the SMILES notation for ethene;6-[2-[2-(4-hexoxyphenyl)ethynyl]phenyl]quinoline?
The canonical SMILES for ethene;6-[2-[2-(4-hexoxyphenyl)ethynyl]phenyl]quinoline is C=C.CCCCCCOc1ccc(C#Cc2ccccc2-c2ccc3ncccc3c2)cc1.
What is the InChIKey of ethene;6-[2-[2-(4-hexoxyphenyl)ethynyl]phenyl]quinoline?
The InChIKey is WWGMKPPZBHJFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO.C2H4/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;1-2/h5-6,8-11,13-14,16-20,22H,2-4,7,21H2,1H3;1-2H2.
What are the key properties of ethene;6-[2-[2-(4-hexoxyphenyl)ethynyl]phenyl]quinoline?
ethene;6-[2-[2-(4-hexoxyphenyl)ethynyl]phenyl]quinoline has a molecular weight of 433.60 g/mol, XLogP of 8.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;6-[2-[2-(4-hexoxyphenyl)ethynyl]phenyl]quinoline is sourced from PubChem (CID 153341575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).