1-[(2S)-2-methoxyoctoxy]-4-(2-phenylethynyl)benzene

C23H28O2 — CID 102036494

IUPAC1-[(2S)-2-methoxyoctoxy]-4-(2-phenylethynyl)benzene
SMILESCCCCCC[C@@H](COc1ccc(C#Cc2ccccc2)cc1)OC
InChIInChI=1S/C23H28O2/c1-3-4-5-9-12-23(24-2)19-25-22-17-15-21(16-18-22)14-13-20-10-7-6-8-11-20/h6-8,10-11,15-18,23H,3-5,9,12,19H2,1-2H3/t23-/m0/s1
InChIKeyDKHBJLLNYZYKKA-QHCPKHFHSA-N
MW336.48 g/mol
LogP5.45
Rot. Bonds9

About 1-[(2S)-2-methoxyoctoxy]-4-(2-phenylethynyl)benzene

1-[(2S)-2-methoxyoctoxy]-4-(2-phenylethynyl)benzene (PubChem CID 102036494) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-[(2S)-2-methoxyoctoxy]-4-(2-phenylethynyl)benzene.

Molecular Properties

Compound Name1-[(2S)-2-methoxyoctoxy]-4-(2-phenylethynyl)benzene
PubChem CID102036494
Molecular FormulaC23H28O2
Molecular Weight336.48 g/mol
Exact Mass336.21
IUPAC Name1-[(2S)-2-methoxyoctoxy]-4-(2-phenylethynyl)benzene
SMILESCCCCCC[C@@H](COc1ccc(C#Cc2ccccc2)cc1)OC
InChIInChI=1S/C23H28O2/c1-3-4-5-9-12-23(24-2)19-25-22-17-15-21(16-18-22)14-13-20-10-7-6-8-11-20/h6-8,10-11,15-18,23H,3-5,9,12,19H2,1-2H3/t23-/m0/s1
InChIKeyDKHBJLLNYZYKKA-QHCPKHFHSA-N
XLogP5.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methoxyoctoxy]-4-(2-phenylethynyl)benzene?
The IUPAC name of 1-[(2S)-2-methoxyoctoxy]-4-(2-phenylethynyl)benzene (CID 102036494) is 1-[(2S)-2-methoxyoctoxy]-4-(2-phenylethynyl)benzene.
What is the SMILES notation for 1-[(2S)-2-methoxyoctoxy]-4-(2-phenylethynyl)benzene?
The canonical SMILES for 1-[(2S)-2-methoxyoctoxy]-4-(2-phenylethynyl)benzene is CCCCCC[C@@H](COc1ccc(C#Cc2ccccc2)cc1)OC.
What is the InChIKey of 1-[(2S)-2-methoxyoctoxy]-4-(2-phenylethynyl)benzene?
The InChIKey is DKHBJLLNYZYKKA-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H28O2/c1-3-4-5-9-12-23(24-2)19-25-22-17-15-21(16-18-22)14-13-20-10-7-6-8-11-20/h6-8,10-11,15-18,23H,3-5,9,12,19H2,1-2H3/t23-/m0/s1.
What are the key properties of 1-[(2S)-2-methoxyoctoxy]-4-(2-phenylethynyl)benzene?
1-[(2S)-2-methoxyoctoxy]-4-(2-phenylethynyl)benzene has a molecular weight of 336.48 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methoxyoctoxy]-4-(2-phenylethynyl)benzene is sourced from PubChem (CID 102036494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).