1-but-3-enyl-4-[2-(4-propoxyphenyl)ethynyl]benzene

C21H22O — CID 139767186

IUPAC1-but-3-enyl-4-[2-(4-propoxyphenyl)ethynyl]benzene
SMILESC=CCCc1ccc(C#Cc2ccc(OCCC)cc2)cc1
InChIInChI=1S/C21H22O/c1-3-5-6-18-7-9-19(10-8-18)11-12-20-13-15-21(16-14-20)22-17-4-2/h3,7-10,13-16H,1,4-6,17H2,2H3
InChIKeyCWCSYRNDRIALCK-UHFFFAOYSA-N
MW290.41 g/mol
LogP4.99
Rot. Bonds6

About 1-but-3-enyl-4-[2-(4-propoxyphenyl)ethynyl]benzene

1-but-3-enyl-4-[2-(4-propoxyphenyl)ethynyl]benzene (PubChem CID 139767186) has the molecular formula C21H22O and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-but-3-enyl-4-[2-(4-propoxyphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-but-3-enyl-4-[2-(4-propoxyphenyl)ethynyl]benzene
PubChem CID139767186
Molecular FormulaC21H22O
Molecular Weight290.41 g/mol
Exact Mass290.17
IUPAC Name1-but-3-enyl-4-[2-(4-propoxyphenyl)ethynyl]benzene
SMILESC=CCCc1ccc(C#Cc2ccc(OCCC)cc2)cc1
InChIInChI=1S/C21H22O/c1-3-5-6-18-7-9-19(10-8-18)11-12-20-13-15-21(16-14-20)22-17-4-2/h3,7-10,13-16H,1,4-6,17H2,2H3
InChIKeyCWCSYRNDRIALCK-UHFFFAOYSA-N
XLogP4.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-1-[2-(4-pent-4-enylphenyl)ethynyl]-4-propoxybenzene
CID 139767128
1-ethoxy-4-[2-(4-hex-5-enylphenyl)ethynyl]benzene
CID 139767171
1-butoxy-4-[2-(4-pent-3-enylphenyl)ethynyl]benzene
CID 139767162
1-pentyl-4-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene
CID 70371623
2-propoxy-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene
CID 19912404
1-ethoxy-4-[2-(4-hept-3-enylphenyl)ethynyl]benzene
CID 139767234
1-but-3-enyl-4-[2-(4-hept-4-enylphenyl)ethynyl]benzene
CID 139754665
1-pentyl-4-[6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 54469500
1-ethyl-4-[(E)-6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 19424940
1-[2-(4-but-3-enylphenyl)ethynyl]-4-ethoxy-2,3-difluorobenzene
CID 139767130
1-but-3-enyl-4-[2-(3-butylphenyl)ethynyl]benzene
CID 174432880
1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene
CID 67865457

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-4-[2-(4-propoxyphenyl)ethynyl]benzene?
The IUPAC name of 1-but-3-enyl-4-[2-(4-propoxyphenyl)ethynyl]benzene (CID 139767186) is 1-but-3-enyl-4-[2-(4-propoxyphenyl)ethynyl]benzene.
What is the SMILES notation for 1-but-3-enyl-4-[2-(4-propoxyphenyl)ethynyl]benzene?
The canonical SMILES for 1-but-3-enyl-4-[2-(4-propoxyphenyl)ethynyl]benzene is C=CCCc1ccc(C#Cc2ccc(OCCC)cc2)cc1.
What is the InChIKey of 1-but-3-enyl-4-[2-(4-propoxyphenyl)ethynyl]benzene?
The InChIKey is CWCSYRNDRIALCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O/c1-3-5-6-18-7-9-19(10-8-18)11-12-20-13-15-21(16-14-20)22-17-4-2/h3,7-10,13-16H,1,4-6,17H2,2H3.
What are the key properties of 1-but-3-enyl-4-[2-(4-propoxyphenyl)ethynyl]benzene?
1-but-3-enyl-4-[2-(4-propoxyphenyl)ethynyl]benzene has a molecular weight of 290.41 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-4-[2-(4-propoxyphenyl)ethynyl]benzene is sourced from PubChem (CID 139767186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).