3-diethoxyphosphoryl-1-phenylpent-4-en-2-one

C15H21O4P — CID 15396204

IUPAC3-diethoxyphosphoryl-1-phenylpent-4-en-2-one
SMILESC=CC(C(=O)Cc1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C15H21O4P/c1-4-15(20(17,18-5-2)19-6-3)14(16)12-13-10-8-7-9-11-13/h4,7-11,15H,1,5-6,12H2,2-3H3
InChIKeyURTNCADBWISMOJ-UHFFFAOYSA-N
MW296.30 g/mol
LogP3.62
Rot. Bonds9

About 3-diethoxyphosphoryl-1-phenylpent-4-en-2-one

3-diethoxyphosphoryl-1-phenylpent-4-en-2-one (PubChem CID 15396204) has the molecular formula C15H21O4P and a molecular weight of 296.30 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-1-phenylpent-4-en-2-one.

Molecular Properties

Compound Name3-diethoxyphosphoryl-1-phenylpent-4-en-2-one
PubChem CID15396204
Molecular FormulaC15H21O4P
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name3-diethoxyphosphoryl-1-phenylpent-4-en-2-one
SMILESC=CC(C(=O)Cc1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C15H21O4P/c1-4-15(20(17,18-5-2)19-6-3)14(16)12-13-10-8-7-9-11-13/h4,7-11,15H,1,5-6,12H2,2-3H3
InChIKeyURTNCADBWISMOJ-UHFFFAOYSA-N
XLogP3.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-1-phenylpent-4-en-2-one?
The IUPAC name of 3-diethoxyphosphoryl-1-phenylpent-4-en-2-one (CID 15396204) is 3-diethoxyphosphoryl-1-phenylpent-4-en-2-one.
What is the SMILES notation for 3-diethoxyphosphoryl-1-phenylpent-4-en-2-one?
The canonical SMILES for 3-diethoxyphosphoryl-1-phenylpent-4-en-2-one is C=CC(C(=O)Cc1ccccc1)P(=O)(OCC)OCC.
What is the InChIKey of 3-diethoxyphosphoryl-1-phenylpent-4-en-2-one?
The InChIKey is URTNCADBWISMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21O4P/c1-4-15(20(17,18-5-2)19-6-3)14(16)12-13-10-8-7-9-11-13/h4,7-11,15H,1,5-6,12H2,2-3H3.
What are the key properties of 3-diethoxyphosphoryl-1-phenylpent-4-en-2-one?
3-diethoxyphosphoryl-1-phenylpent-4-en-2-one has a molecular weight of 296.30 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-1-phenylpent-4-en-2-one is sourced from PubChem (CID 15396204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).