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

C21H20O — CID 67827439

IUPAC1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
SMILESCCCCC#Cc1ccc(C#Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H20O/c1-3-4-5-6-7-18-8-10-19(11-9-18)12-13-20-14-16-21(22-2)17-15-20/h8-11,14-17H,3-5H2,1-2H3
InChIKeyBYWODYGDRUIQMV-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.64
Rot. Bonds3

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

1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene (PubChem CID 67827439) has the molecular formula C21H20O and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
PubChem CID67827439
Molecular FormulaC21H20O
Molecular Weight288.39 g/mol
Exact Mass288.15
IUPAC Name1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
SMILESCCCCC#Cc1ccc(C#Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H20O/c1-3-4-5-6-7-18-8-10-19(11-9-18)12-13-20-14-16-21(22-2)17-15-20/h8-11,14-17H,3-5H2,1-2H3
InChIKeyBYWODYGDRUIQMV-UHFFFAOYSA-N
XLogP4.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene
CID 67827311
1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
CID 67827476
1-deca-1,3-diynyl-4-methoxybenzene
CID 11172515
1-(7-iodohept-1-ynyl)-4-methoxybenzene
CID 102309739
1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 613607
4-hex-1-ynylaniline
CID 11845914
1-ethynyl-4-hex-1-ynylbenzene
CID 19050497
1-hept-1-ynyl-4-phenoxybenzene
CID 146003733
2-hex-1-ynylnaphthalene
CID 15311977
1-[(2-methylpropan-2-yl)oxy]-4-non-1-ynylbenzene
CID 146002768
1-(3-chloroprop-1-ynyl)-4-methoxybenzene
CID 60801100
(4-hex-1-ynylphenyl)methanol
CID 101212882

Frequently Asked Questions

What is the IUPAC name of 1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene?
The IUPAC name of 1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene (CID 67827439) is 1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene.
What is the SMILES notation for 1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene?
The canonical SMILES for 1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene is CCCCC#Cc1ccc(C#Cc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene?
The InChIKey is BYWODYGDRUIQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O/c1-3-4-5-6-7-18-8-10-19(11-9-18)12-13-20-14-16-21(22-2)17-15-20/h8-11,14-17H,3-5H2,1-2H3.
What are the key properties of 1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene?
1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene has a molecular weight of 288.39 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene is sourced from PubChem (CID 67827439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).