1-phenyl-4-phenylmethoxybut-2-yn-1-ol

C17H16O2 — CID 56968384

IUPAC1-phenyl-4-phenylmethoxybut-2-yn-1-ol
SMILESOC(C#CCOCc1ccccc1)c1ccccc1
InChIInChI=1S/C17H16O2/c18-17(16-10-5-2-6-11-16)12-7-13-19-14-15-8-3-1-4-9-15/h1-6,8-11,17-18H,13-14H2
InChIKeyCOFBXHUMGROACV-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.94
Rot. Bonds4

About 1-phenyl-4-phenylmethoxybut-2-yn-1-ol

1-phenyl-4-phenylmethoxybut-2-yn-1-ol (PubChem CID 56968384) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-phenyl-4-phenylmethoxybut-2-yn-1-ol.

Molecular Properties

Compound Name1-phenyl-4-phenylmethoxybut-2-yn-1-ol
PubChem CID56968384
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name1-phenyl-4-phenylmethoxybut-2-yn-1-ol
SMILESOC(C#CCOCc1ccccc1)c1ccccc1
InChIInChI=1S/C17H16O2/c18-17(16-10-5-2-6-11-16)12-7-13-19-14-15-8-3-1-4-9-15/h1-6,8-11,17-18H,13-14H2
InChIKeyCOFBXHUMGROACV-UHFFFAOYSA-N
XLogP2.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
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-phenyl-4-phenylmethoxybut-2-yn-1-ol?
The IUPAC name of 1-phenyl-4-phenylmethoxybut-2-yn-1-ol (CID 56968384) is 1-phenyl-4-phenylmethoxybut-2-yn-1-ol.
What is the SMILES notation for 1-phenyl-4-phenylmethoxybut-2-yn-1-ol?
The canonical SMILES for 1-phenyl-4-phenylmethoxybut-2-yn-1-ol is OC(C#CCOCc1ccccc1)c1ccccc1.
What is the InChIKey of 1-phenyl-4-phenylmethoxybut-2-yn-1-ol?
The InChIKey is COFBXHUMGROACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c18-17(16-10-5-2-6-11-16)12-7-13-19-14-15-8-3-1-4-9-15/h1-6,8-11,17-18H,13-14H2.
What are the key properties of 1-phenyl-4-phenylmethoxybut-2-yn-1-ol?
1-phenyl-4-phenylmethoxybut-2-yn-1-ol has a molecular weight of 252.31 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-phenylmethoxybut-2-yn-1-ol is sourced from PubChem (CID 56968384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).