1-[2-(2-butoxyethoxy)ethoxy]-4-[2-(4-ethynylphenyl)ethynyl]benzene

C24H26O3 — CID 23626178

IUPAC1-[2-(2-butoxyethoxy)ethoxy]-4-[2-(4-ethynylphenyl)ethynyl]benzene
SMILESC#Cc1ccc(C#Cc2ccc(OCCOCCOCCCC)cc2)cc1
InChIInChI=1S/C24H26O3/c1-3-5-16-25-17-18-26-19-20-27-24-14-12-23(13-15-24)11-10-22-8-6-21(4-2)7-9-22/h2,6-9,12-15H,3,5,16-20H2,1H3
InChIKeyTZIBATQOYRNYAH-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.28
Rot. Bonds10

About 1-[2-(2-butoxyethoxy)ethoxy]-4-[2-(4-ethynylphenyl)ethynyl]benzene

1-[2-(2-butoxyethoxy)ethoxy]-4-[2-(4-ethynylphenyl)ethynyl]benzene (PubChem CID 23626178) has the molecular formula C24H26O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-[2-(2-butoxyethoxy)ethoxy]-4-[2-(4-ethynylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-[2-(2-butoxyethoxy)ethoxy]-4-[2-(4-ethynylphenyl)ethynyl]benzene
PubChem CID23626178
Molecular FormulaC24H26O3
Molecular Weight362.47 g/mol
Exact Mass362.19
IUPAC Name1-[2-(2-butoxyethoxy)ethoxy]-4-[2-(4-ethynylphenyl)ethynyl]benzene
SMILESC#Cc1ccc(C#Cc2ccc(OCCOCCOCCCC)cc2)cc1
InChIInChI=1S/C24H26O3/c1-3-5-16-25-17-18-26-19-20-27-24-14-12-23(13-15-24)11-10-22-8-6-21(4-2)7-9-22/h2,6-9,12-15H,3,5,16-20H2,1H3
InChIKeyTZIBATQOYRNYAH-UHFFFAOYSA-N
XLogP4.28
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(2-butoxyethoxy)ethoxy]-4-[2-(4-ethynylphenyl)ethynyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(2-butoxyethoxy)phenyl]prop-2-yn-1-ol
CID 54956139
4-[2-(2-butoxyethoxy)ethoxy]benzonitrile
CID 43289691
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
(4-butoxyphenyl)-(4-ethynylphenyl)diazene
CID 101121251
1-[2-(4-decoxyphenyl)ethynyl]-3,5-bis[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]benzene
CID 101486311
1-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-4-methylbenzene
CID 104567700
1-(2-butoxyethoxy)-4-methylbenzene
CID 64765824
4-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289689
1-(2-butoxyethoxy)-4-iodobenzene
CID 25259264
4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]phenol
CID 104564324
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
1-[2-(2-hexoxyethoxy)ethoxy]-4-methoxybenzene
CID 58828240

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxyethoxy)ethoxy]-4-[2-(4-ethynylphenyl)ethynyl]benzene?
The IUPAC name of 1-[2-(2-butoxyethoxy)ethoxy]-4-[2-(4-ethynylphenyl)ethynyl]benzene (CID 23626178) is 1-[2-(2-butoxyethoxy)ethoxy]-4-[2-(4-ethynylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-[2-(2-butoxyethoxy)ethoxy]-4-[2-(4-ethynylphenyl)ethynyl]benzene?
The canonical SMILES for 1-[2-(2-butoxyethoxy)ethoxy]-4-[2-(4-ethynylphenyl)ethynyl]benzene is C#Cc1ccc(C#Cc2ccc(OCCOCCOCCCC)cc2)cc1.
What is the InChIKey of 1-[2-(2-butoxyethoxy)ethoxy]-4-[2-(4-ethynylphenyl)ethynyl]benzene?
The InChIKey is TZIBATQOYRNYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O3/c1-3-5-16-25-17-18-26-19-20-27-24-14-12-23(13-15-24)11-10-22-8-6-21(4-2)7-9-22/h2,6-9,12-15H,3,5,16-20H2,1H3.
What are the key properties of 1-[2-(2-butoxyethoxy)ethoxy]-4-[2-(4-ethynylphenyl)ethynyl]benzene?
1-[2-(2-butoxyethoxy)ethoxy]-4-[2-(4-ethynylphenyl)ethynyl]benzene has a molecular weight of 362.47 g/mol, XLogP of 4.28, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butoxyethoxy)ethoxy]-4-[2-(4-ethynylphenyl)ethynyl]benzene is sourced from PubChem (CID 23626178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).