[[(1E)-4-methylpenta-1,3-dienyl]-phenoxyphosphoryl]oxybenzene

C18H19O3P — CID 166627900

IUPAC[[(1E)-4-methylpenta-1,3-dienyl]-phenoxyphosphoryl]oxybenzene
SMILESCC(C)=C/C=C/P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C18H19O3P/c1-16(2)10-9-15-22(19,20-17-11-5-3-6-12-17)21-18-13-7-4-8-14-18/h3-15H,1-2H3/b15-9+
InChIKeySAQYSLYXDCYUPO-OQLLNIDSSA-N
MW314.32 g/mol
LogP5.82
Rot. Bonds6

About [[(1E)-4-methylpenta-1,3-dienyl]-phenoxyphosphoryl]oxybenzene

[[(1E)-4-methylpenta-1,3-dienyl]-phenoxyphosphoryl]oxybenzene (PubChem CID 166627900) has the molecular formula C18H19O3P and a molecular weight of 314.32 g/mol. Its IUPAC name is [[(1E)-4-methylpenta-1,3-dienyl]-phenoxyphosphoryl]oxybenzene.

Molecular Properties

Compound Name[[(1E)-4-methylpenta-1,3-dienyl]-phenoxyphosphoryl]oxybenzene
PubChem CID166627900
Molecular FormulaC18H19O3P
Molecular Weight314.32 g/mol
Exact Mass314.11
IUPAC Name[[(1E)-4-methylpenta-1,3-dienyl]-phenoxyphosphoryl]oxybenzene
SMILESCC(C)=C/C=C/P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C18H19O3P/c1-16(2)10-9-15-22(19,20-17-11-5-3-6-12-17)21-18-13-7-4-8-14-18/h3-15H,1-2H3/b15-9+
InChIKeySAQYSLYXDCYUPO-OQLLNIDSSA-N
XLogP5.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.32
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(1E)-4-methylpenta-1,3-dienyl]-phenoxyphosphoryl]oxybenzene?
The IUPAC name of [[(1E)-4-methylpenta-1,3-dienyl]-phenoxyphosphoryl]oxybenzene (CID 166627900) is [[(1E)-4-methylpenta-1,3-dienyl]-phenoxyphosphoryl]oxybenzene.
What is the SMILES notation for [[(1E)-4-methylpenta-1,3-dienyl]-phenoxyphosphoryl]oxybenzene?
The canonical SMILES for [[(1E)-4-methylpenta-1,3-dienyl]-phenoxyphosphoryl]oxybenzene is CC(C)=C/C=C/P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of [[(1E)-4-methylpenta-1,3-dienyl]-phenoxyphosphoryl]oxybenzene?
The InChIKey is SAQYSLYXDCYUPO-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H19O3P/c1-16(2)10-9-15-22(19,20-17-11-5-3-6-12-17)21-18-13-7-4-8-14-18/h3-15H,1-2H3/b15-9+.
What are the key properties of [[(1E)-4-methylpenta-1,3-dienyl]-phenoxyphosphoryl]oxybenzene?
[[(1E)-4-methylpenta-1,3-dienyl]-phenoxyphosphoryl]oxybenzene has a molecular weight of 314.32 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1E)-4-methylpenta-1,3-dienyl]-phenoxyphosphoryl]oxybenzene is sourced from PubChem (CID 166627900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).