1-hex-2-enoxy-4-[2-(4-methoxyphenyl)ethynyl]benzene

C21H22O2 — CID 70371844

IUPAC1-hex-2-enoxy-4-[2-(4-methoxyphenyl)ethynyl]benzene
SMILESCCCC=CCOc1ccc(C#Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H22O2/c1-3-4-5-6-17-23-21-15-11-19(12-16-21)8-7-18-9-13-20(22-2)14-10-18/h5-6,9-16H,3-4,17H2,1-2H3
InChIKeyVLPCPMSMAAUMAH-UHFFFAOYSA-N
MW306.41 g/mol
LogP4.83
Rot. Bonds6

About 1-hex-2-enoxy-4-[2-(4-methoxyphenyl)ethynyl]benzene

1-hex-2-enoxy-4-[2-(4-methoxyphenyl)ethynyl]benzene (PubChem CID 70371844) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-hex-2-enoxy-4-[2-(4-methoxyphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-hex-2-enoxy-4-[2-(4-methoxyphenyl)ethynyl]benzene
PubChem CID70371844
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Name1-hex-2-enoxy-4-[2-(4-methoxyphenyl)ethynyl]benzene
SMILESCCCC=CCOc1ccc(C#Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H22O2/c1-3-4-5-6-17-23-21-15-11-19(12-16-21)8-7-18-9-13-20(22-2)14-10-18/h5-6,9-16H,3-4,17H2,1-2H3
InChIKeyVLPCPMSMAAUMAH-UHFFFAOYSA-N
XLogP4.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hex-2-enoxy-4-[2-(4-methoxyphenyl)ethynyl]benzene?
The IUPAC name of 1-hex-2-enoxy-4-[2-(4-methoxyphenyl)ethynyl]benzene (CID 70371844) is 1-hex-2-enoxy-4-[2-(4-methoxyphenyl)ethynyl]benzene.
What is the SMILES notation for 1-hex-2-enoxy-4-[2-(4-methoxyphenyl)ethynyl]benzene?
The canonical SMILES for 1-hex-2-enoxy-4-[2-(4-methoxyphenyl)ethynyl]benzene is CCCC=CCOc1ccc(C#Cc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-hex-2-enoxy-4-[2-(4-methoxyphenyl)ethynyl]benzene?
The InChIKey is VLPCPMSMAAUMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2/c1-3-4-5-6-17-23-21-15-11-19(12-16-21)8-7-18-9-13-20(22-2)14-10-18/h5-6,9-16H,3-4,17H2,1-2H3.
What are the key properties of 1-hex-2-enoxy-4-[2-(4-methoxyphenyl)ethynyl]benzene?
1-hex-2-enoxy-4-[2-(4-methoxyphenyl)ethynyl]benzene has a molecular weight of 306.41 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-2-enoxy-4-[2-(4-methoxyphenyl)ethynyl]benzene is sourced from PubChem (CID 70371844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).