4,4-bis(diethoxyphosphoryl)-1,2-diphenylbutan-1-one

C24H34O7P2 — CID 3072323

IUPAC4,4-bis(diethoxyphosphoryl)-1,2-diphenylbutan-1-one
SMILESCCOP(=O)(OCC)C(CC(C(=O)c1ccccc1)c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C24H34O7P2/c1-5-28-32(26,29-6-2)23(33(27,30-7-3)31-8-4)19-22(20-15-11-9-12-16-20)24(25)21-17-13-10-14-18-21/h9-18,22-23H,5-8,19H2,1-4H3
InChIKeyZTGFXSKXKPGTCJ-UHFFFAOYSA-N
MW496.48 g/mol
LogP6.90
Rot. Bonds15

About 4,4-bis(diethoxyphosphoryl)-1,2-diphenylbutan-1-one

4,4-bis(diethoxyphosphoryl)-1,2-diphenylbutan-1-one (PubChem CID 3072323) has the molecular formula C24H34O7P2 and a molecular weight of 496.48 g/mol. Its IUPAC name is 4,4-bis(diethoxyphosphoryl)-1,2-diphenylbutan-1-one.

Molecular Properties

Compound Name4,4-bis(diethoxyphosphoryl)-1,2-diphenylbutan-1-one
PubChem CID3072323
Molecular FormulaC24H34O7P2
Molecular Weight496.48 g/mol
Exact Mass496.18
IUPAC Name4,4-bis(diethoxyphosphoryl)-1,2-diphenylbutan-1-one
SMILESCCOP(=O)(OCC)C(CC(C(=O)c1ccccc1)c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C24H34O7P2/c1-5-28-32(26,29-6-2)23(33(27,30-7-3)31-8-4)19-22(20-15-11-9-12-16-20)24(25)21-17-13-10-14-18-21/h9-18,22-23H,5-8,19H2,1-4H3
InChIKeyZTGFXSKXKPGTCJ-UHFFFAOYSA-N
XLogP6.90
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.48
LogP ≤ 56.90
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)-1,2-diphenylbutan-1-one?
The IUPAC name of 4,4-bis(diethoxyphosphoryl)-1,2-diphenylbutan-1-one (CID 3072323) is 4,4-bis(diethoxyphosphoryl)-1,2-diphenylbutan-1-one.
What is the SMILES notation for 4,4-bis(diethoxyphosphoryl)-1,2-diphenylbutan-1-one?
The canonical SMILES for 4,4-bis(diethoxyphosphoryl)-1,2-diphenylbutan-1-one is CCOP(=O)(OCC)C(CC(C(=O)c1ccccc1)c1ccccc1)P(=O)(OCC)OCC.
What is the InChIKey of 4,4-bis(diethoxyphosphoryl)-1,2-diphenylbutan-1-one?
The InChIKey is ZTGFXSKXKPGTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O7P2/c1-5-28-32(26,29-6-2)23(33(27,30-7-3)31-8-4)19-22(20-15-11-9-12-16-20)24(25)21-17-13-10-14-18-21/h9-18,22-23H,5-8,19H2,1-4H3.
What are the key properties of 4,4-bis(diethoxyphosphoryl)-1,2-diphenylbutan-1-one?
4,4-bis(diethoxyphosphoryl)-1,2-diphenylbutan-1-one has a molecular weight of 496.48 g/mol, XLogP of 6.90, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(diethoxyphosphoryl)-1,2-diphenylbutan-1-one is sourced from PubChem (CID 3072323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).