[5-(5-acetyl-2-methylphenyl)pent-4-ynyl-ethoxyphosphoryl] hypofluorite

C16H20FO4P — CID 142985003

IUPAC[5-(5-acetyl-2-methylphenyl)pent-4-ynyl-ethoxyphosphoryl] hypofluorite
SMILESCCOP(=O)(CCCC#Cc1cc(C(C)=O)ccc1C)OF
InChIInChI=1S/C16H20FO4P/c1-4-20-22(19,21-17)11-7-5-6-8-15-12-16(14(3)18)10-9-13(15)2/h9-10,12H,4-5,7,11H2,1-3H3
InChIKeyLORPKSLRQWVMGM-UHFFFAOYSA-N
MW326.30 g/mol
LogP4.46
Rot. Bonds7

About [5-(5-acetyl-2-methylphenyl)pent-4-ynyl-ethoxyphosphoryl] hypofluorite

[5-(5-acetyl-2-methylphenyl)pent-4-ynyl-ethoxyphosphoryl] hypofluorite (PubChem CID 142985003) has the molecular formula C16H20FO4P and a molecular weight of 326.30 g/mol. Its IUPAC name is [5-(5-acetyl-2-methylphenyl)pent-4-ynyl-ethoxyphosphoryl] hypofluorite.

Molecular Properties

Compound Name[5-(5-acetyl-2-methylphenyl)pent-4-ynyl-ethoxyphosphoryl] hypofluorite
PubChem CID142985003
Molecular FormulaC16H20FO4P
Molecular Weight326.30 g/mol
Exact Mass326.11
IUPAC Name[5-(5-acetyl-2-methylphenyl)pent-4-ynyl-ethoxyphosphoryl] hypofluorite
SMILESCCOP(=O)(CCCC#Cc1cc(C(C)=O)ccc1C)OF
InChIInChI=1S/C16H20FO4P/c1-4-20-22(19,21-17)11-7-5-6-8-15-12-16(14(3)18)10-9-13(15)2/h9-10,12H,4-5,7,11H2,1-3H3
InChIKeyLORPKSLRQWVMGM-UHFFFAOYSA-N
XLogP4.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(5-acetyl-2-methylphenyl)pent-4-ynyl-ethoxyphosphoryl] hypofluorite?
The IUPAC name of [5-(5-acetyl-2-methylphenyl)pent-4-ynyl-ethoxyphosphoryl] hypofluorite (CID 142985003) is [5-(5-acetyl-2-methylphenyl)pent-4-ynyl-ethoxyphosphoryl] hypofluorite.
What is the SMILES notation for [5-(5-acetyl-2-methylphenyl)pent-4-ynyl-ethoxyphosphoryl] hypofluorite?
The canonical SMILES for [5-(5-acetyl-2-methylphenyl)pent-4-ynyl-ethoxyphosphoryl] hypofluorite is CCOP(=O)(CCCC#Cc1cc(C(C)=O)ccc1C)OF.
What is the InChIKey of [5-(5-acetyl-2-methylphenyl)pent-4-ynyl-ethoxyphosphoryl] hypofluorite?
The InChIKey is LORPKSLRQWVMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FO4P/c1-4-20-22(19,21-17)11-7-5-6-8-15-12-16(14(3)18)10-9-13(15)2/h9-10,12H,4-5,7,11H2,1-3H3.
What are the key properties of [5-(5-acetyl-2-methylphenyl)pent-4-ynyl-ethoxyphosphoryl] hypofluorite?
[5-(5-acetyl-2-methylphenyl)pent-4-ynyl-ethoxyphosphoryl] hypofluorite has a molecular weight of 326.30 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-acetyl-2-methylphenyl)pent-4-ynyl-ethoxyphosphoryl] hypofluorite is sourced from PubChem (CID 142985003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).