1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene

C26H30O — CID 67827311

IUPAC1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene
SMILESCCCCC#Cc1ccc(C#Cc2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C26H30O/c1-3-5-7-9-11-23-12-14-24(15-13-23)16-17-25-18-20-26(21-19-25)27-22-10-8-6-4-2/h12-15,18-21H,3-8,10,22H2,1-2H3
InChIKeyYUYJDSGLPXWYGB-UHFFFAOYSA-N
MW358.53 g/mol
LogP6.59
Rot. Bonds8

About 1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene

1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene (PubChem CID 67827311) has the molecular formula C26H30O and a molecular weight of 358.53 g/mol. Its IUPAC name is 1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene
PubChem CID67827311
Molecular FormulaC26H30O
Molecular Weight358.53 g/mol
Exact Mass358.23
IUPAC Name1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene
SMILESCCCCC#Cc1ccc(C#Cc2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C26H30O/c1-3-5-7-9-11-23-12-14-24(15-13-23)16-17-25-18-20-26(21-19-25)27-22-10-8-6-4-2/h12-15,18-21H,3-8,10,22H2,1-2H3
InChIKeyYUYJDSGLPXWYGB-UHFFFAOYSA-N
XLogP6.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.53
LogP ≤ 56.59
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'}

Analyze 1-hexoxy-4-[2-(4-hex-1-ynylphenyl)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

1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
CID 67827476
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
2-[2-(4-hex-1-ynylphenyl)ethynyl]-5-octoxypyrimidine
CID 19050502
1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
CID 67827439
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199
4-[2-(4-hexoxyphenyl)ethynyl]aniline
CID 22644339
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
pentakis(4-[2-(4-heptoxyphenyl)ethynyl]benzenethiol);pentahydrofluoride
CID 173376409
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659

Frequently Asked Questions

What is the IUPAC name of 1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene?
The IUPAC name of 1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene (CID 67827311) is 1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene?
The canonical SMILES for 1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene is CCCCC#Cc1ccc(C#Cc2ccc(OCCCCCC)cc2)cc1.
What is the InChIKey of 1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene?
The InChIKey is YUYJDSGLPXWYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O/c1-3-5-7-9-11-23-12-14-24(15-13-23)16-17-25-18-20-26(21-19-25)27-22-10-8-6-4-2/h12-15,18-21H,3-8,10,22H2,1-2H3.
What are the key properties of 1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene?
1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene has a molecular weight of 358.53 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene is sourced from PubChem (CID 67827311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).