1-ethyl-4-[6-(4-methoxyphenyl)hex-3-en-1,5-diynyl]benzene

C21H18O — CID 54570199

IUPAC1-ethyl-4-[6-(4-methoxyphenyl)hex-3-en-1,5-diynyl]benzene
SMILESCCc1ccc(C#CC=CC#Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H18O/c1-3-18-10-12-19(13-11-18)8-6-4-5-7-9-20-14-16-21(22-2)17-15-20/h4-5,10-17H,3H2,1-2H3
InChIKeyZWRYVAIAIUUSEG-UHFFFAOYSA-N
MW286.37 g/mol
LogP4.22
Rot. Bonds2

About 1-ethyl-4-[6-(4-methoxyphenyl)hex-3-en-1,5-diynyl]benzene

1-ethyl-4-[6-(4-methoxyphenyl)hex-3-en-1,5-diynyl]benzene (PubChem CID 54570199) has the molecular formula C21H18O and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-ethyl-4-[6-(4-methoxyphenyl)hex-3-en-1,5-diynyl]benzene.

Molecular Properties

Compound Name1-ethyl-4-[6-(4-methoxyphenyl)hex-3-en-1,5-diynyl]benzene
PubChem CID54570199
Molecular FormulaC21H18O
Molecular Weight286.37 g/mol
Exact Mass286.14
IUPAC Name1-ethyl-4-[6-(4-methoxyphenyl)hex-3-en-1,5-diynyl]benzene
SMILESCCc1ccc(C#CC=CC#Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H18O/c1-3-18-10-12-19(13-11-18)8-6-4-5-7-9-20-14-16-21(22-2)17-15-20/h4-5,10-17H,3H2,1-2H3
InChIKeyZWRYVAIAIUUSEG-UHFFFAOYSA-N
XLogP4.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-[(E)-6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 19424940
1-methoxy-4-[(Z)-4-methoxybut-3-en-1-ynyl]benzene
CID 10035380
1-methoxy-4-[(Z)-4-(4-methoxyphenyl)but-1-en-3-ynyl]benzene
CID 11737150
1-methoxy-4-[(E)-5-phenylpent-3-en-1-ynyl]benzene
CID 102111194
1-ethyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 21449166
1-methoxy-4-[(Z)-5-phenoxypent-3-en-1-ynyl]benzene
CID 102460200
1-ethyl-4-methylbenzene;methane;1-methoxy-4-methylbenzene;1,4-xylene
CID 157430816
4-ethyl-N-[3-(4-methoxyphenyl)prop-2-ynyl]benzenesulfonamide
CID 90553137
1-pentyl-4-[6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 54469500
1-heptyl-4-[6-(4-hexoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 54563707
1-ethoxy-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene
CID 19424967
1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 613607

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[6-(4-methoxyphenyl)hex-3-en-1,5-diynyl]benzene?
The IUPAC name of 1-ethyl-4-[6-(4-methoxyphenyl)hex-3-en-1,5-diynyl]benzene (CID 54570199) is 1-ethyl-4-[6-(4-methoxyphenyl)hex-3-en-1,5-diynyl]benzene.
What is the SMILES notation for 1-ethyl-4-[6-(4-methoxyphenyl)hex-3-en-1,5-diynyl]benzene?
The canonical SMILES for 1-ethyl-4-[6-(4-methoxyphenyl)hex-3-en-1,5-diynyl]benzene is CCc1ccc(C#CC=CC#Cc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-ethyl-4-[6-(4-methoxyphenyl)hex-3-en-1,5-diynyl]benzene?
The InChIKey is ZWRYVAIAIUUSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O/c1-3-18-10-12-19(13-11-18)8-6-4-5-7-9-20-14-16-21(22-2)17-15-20/h4-5,10-17H,3H2,1-2H3.
What are the key properties of 1-ethyl-4-[6-(4-methoxyphenyl)hex-3-en-1,5-diynyl]benzene?
1-ethyl-4-[6-(4-methoxyphenyl)hex-3-en-1,5-diynyl]benzene has a molecular weight of 286.37 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[6-(4-methoxyphenyl)hex-3-en-1,5-diynyl]benzene is sourced from PubChem (CID 54570199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).