4,4-bis(diethoxyphosphoryl)-1-phenylbutan-1-one

C18H30O7P2 — CID 15162587

IUPAC4,4-bis(diethoxyphosphoryl)-1-phenylbutan-1-one
SMILESCCOP(=O)(OCC)C(CCC(=O)c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C18H30O7P2/c1-5-22-26(20,23-6-2)18(27(21,24-7-3)25-8-4)15-14-17(19)16-12-10-9-11-13-16/h9-13,18H,5-8,14-15H2,1-4H3
InChIKeyLNMJKIYQPXCHAT-UHFFFAOYSA-N
MW420.38 g/mol
LogP5.51
Rot. Bonds14

About 4,4-bis(diethoxyphosphoryl)-1-phenylbutan-1-one

4,4-bis(diethoxyphosphoryl)-1-phenylbutan-1-one (PubChem CID 15162587) has the molecular formula C18H30O7P2 and a molecular weight of 420.38 g/mol. Its IUPAC name is 4,4-bis(diethoxyphosphoryl)-1-phenylbutan-1-one.

Molecular Properties

Compound Name4,4-bis(diethoxyphosphoryl)-1-phenylbutan-1-one
PubChem CID15162587
Molecular FormulaC18H30O7P2
Molecular Weight420.38 g/mol
Exact Mass420.15
IUPAC Name4,4-bis(diethoxyphosphoryl)-1-phenylbutan-1-one
SMILESCCOP(=O)(OCC)C(CCC(=O)c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C18H30O7P2/c1-5-22-26(20,23-6-2)18(27(21,24-7-3)25-8-4)15-14-17(19)16-12-10-9-11-13-16/h9-13,18H,5-8,14-15H2,1-4H3
InChIKeyLNMJKIYQPXCHAT-UHFFFAOYSA-N
XLogP5.51
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.38
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(diethoxyphosphoryl)-1-phenylbutan-1-one?
The IUPAC name of 4,4-bis(diethoxyphosphoryl)-1-phenylbutan-1-one (CID 15162587) is 4,4-bis(diethoxyphosphoryl)-1-phenylbutan-1-one.
What is the SMILES notation for 4,4-bis(diethoxyphosphoryl)-1-phenylbutan-1-one?
The canonical SMILES for 4,4-bis(diethoxyphosphoryl)-1-phenylbutan-1-one is CCOP(=O)(OCC)C(CCC(=O)c1ccccc1)P(=O)(OCC)OCC.
What is the InChIKey of 4,4-bis(diethoxyphosphoryl)-1-phenylbutan-1-one?
The InChIKey is LNMJKIYQPXCHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O7P2/c1-5-22-26(20,23-6-2)18(27(21,24-7-3)25-8-4)15-14-17(19)16-12-10-9-11-13-16/h9-13,18H,5-8,14-15H2,1-4H3.
What are the key properties of 4,4-bis(diethoxyphosphoryl)-1-phenylbutan-1-one?
4,4-bis(diethoxyphosphoryl)-1-phenylbutan-1-one has a molecular weight of 420.38 g/mol, XLogP of 5.51, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(diethoxyphosphoryl)-1-phenylbutan-1-one is sourced from PubChem (CID 15162587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).