[2,3,4-tri(propanoyl)phenyl] dihydrogen phosphate

C15H19O7P — CID 123147598

IUPAC[2,3,4-tri(propanoyl)phenyl] dihydrogen phosphate
SMILESCCC(=O)c1ccc(OP(=O)(O)O)c(C(=O)CC)c1C(=O)CC
InChIInChI=1S/C15H19O7P/c1-4-10(16)9-7-8-13(22-23(19,20)21)15(12(18)6-3)14(9)11(17)5-2/h7-8H,4-6H2,1-3H3,(H2,19,20,21)
InChIKeyDRJSOGKZJZHGIM-UHFFFAOYSA-N
MW342.28 g/mol
LogP2.94
Rot. Bonds8

About [2,3,4-tri(propanoyl)phenyl] dihydrogen phosphate

[2,3,4-tri(propanoyl)phenyl] dihydrogen phosphate (PubChem CID 123147598) has the molecular formula C15H19O7P and a molecular weight of 342.28 g/mol. Its IUPAC name is [2,3,4-tri(propanoyl)phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2,3,4-tri(propanoyl)phenyl] dihydrogen phosphate
PubChem CID123147598
Molecular FormulaC15H19O7P
Molecular Weight342.28 g/mol
Exact Mass342.09
IUPAC Name[2,3,4-tri(propanoyl)phenyl] dihydrogen phosphate
SMILESCCC(=O)c1ccc(OP(=O)(O)O)c(C(=O)CC)c1C(=O)CC
InChIInChI=1S/C15H19O7P/c1-4-10(16)9-7-8-13(22-23(19,20)21)15(12(18)6-3)14(9)11(17)5-2/h7-8H,4-6H2,1-3H3,(H2,19,20,21)
InChIKeyDRJSOGKZJZHGIM-UHFFFAOYSA-N
XLogP2.94
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,3,4-tri(propanoyl)phenyl] dihydrogen phosphate?
The IUPAC name of [2,3,4-tri(propanoyl)phenyl] dihydrogen phosphate (CID 123147598) is [2,3,4-tri(propanoyl)phenyl] dihydrogen phosphate.
What is the SMILES notation for [2,3,4-tri(propanoyl)phenyl] dihydrogen phosphate?
The canonical SMILES for [2,3,4-tri(propanoyl)phenyl] dihydrogen phosphate is CCC(=O)c1ccc(OP(=O)(O)O)c(C(=O)CC)c1C(=O)CC.
What is the InChIKey of [2,3,4-tri(propanoyl)phenyl] dihydrogen phosphate?
The InChIKey is DRJSOGKZJZHGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19O7P/c1-4-10(16)9-7-8-13(22-23(19,20)21)15(12(18)6-3)14(9)11(17)5-2/h7-8H,4-6H2,1-3H3,(H2,19,20,21).
What are the key properties of [2,3,4-tri(propanoyl)phenyl] dihydrogen phosphate?
[2,3,4-tri(propanoyl)phenyl] dihydrogen phosphate has a molecular weight of 342.28 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4-tri(propanoyl)phenyl] dihydrogen phosphate is sourced from PubChem (CID 123147598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).