4,4-bis(diethoxyphosphoryl)-1-phenylbutane-1,2-dione

C18H28O8P2 — CID 11743624

IUPAC4,4-bis(diethoxyphosphoryl)-1-phenylbutane-1,2-dione
SMILESCCOP(=O)(OCC)C(CC(=O)C(=O)c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C18H28O8P2/c1-5-23-27(21,24-6-2)17(28(22,25-7-3)26-8-4)14-16(19)18(20)15-12-10-9-11-13-15/h9-13,17H,5-8,14H2,1-4H3
InChIKeyICDHGZBROSACTF-UHFFFAOYSA-N
MW434.36 g/mol
LogP4.69
Rot. Bonds14

About 4,4-bis(diethoxyphosphoryl)-1-phenylbutane-1,2-dione

4,4-bis(diethoxyphosphoryl)-1-phenylbutane-1,2-dione (PubChem CID 11743624) has the molecular formula C18H28O8P2 and a molecular weight of 434.36 g/mol. Its IUPAC name is 4,4-bis(diethoxyphosphoryl)-1-phenylbutane-1,2-dione.

Molecular Properties

Compound Name4,4-bis(diethoxyphosphoryl)-1-phenylbutane-1,2-dione
PubChem CID11743624
Molecular FormulaC18H28O8P2
Molecular Weight434.36 g/mol
Exact Mass434.13
IUPAC Name4,4-bis(diethoxyphosphoryl)-1-phenylbutane-1,2-dione
SMILESCCOP(=O)(OCC)C(CC(=O)C(=O)c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C18H28O8P2/c1-5-23-27(21,24-6-2)17(28(22,25-7-3)26-8-4)14-16(19)18(20)15-12-10-9-11-13-15/h9-13,17H,5-8,14H2,1-4H3
InChIKeyICDHGZBROSACTF-UHFFFAOYSA-N
XLogP4.69
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(diethoxyphosphoryl)-1-phenylbutane-1,2-dione?
The IUPAC name of 4,4-bis(diethoxyphosphoryl)-1-phenylbutane-1,2-dione (CID 11743624) is 4,4-bis(diethoxyphosphoryl)-1-phenylbutane-1,2-dione.
What is the SMILES notation for 4,4-bis(diethoxyphosphoryl)-1-phenylbutane-1,2-dione?
The canonical SMILES for 4,4-bis(diethoxyphosphoryl)-1-phenylbutane-1,2-dione is CCOP(=O)(OCC)C(CC(=O)C(=O)c1ccccc1)P(=O)(OCC)OCC.
What is the InChIKey of 4,4-bis(diethoxyphosphoryl)-1-phenylbutane-1,2-dione?
The InChIKey is ICDHGZBROSACTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O8P2/c1-5-23-27(21,24-6-2)17(28(22,25-7-3)26-8-4)14-16(19)18(20)15-12-10-9-11-13-15/h9-13,17H,5-8,14H2,1-4H3.
What are the key properties of 4,4-bis(diethoxyphosphoryl)-1-phenylbutane-1,2-dione?
4,4-bis(diethoxyphosphoryl)-1-phenylbutane-1,2-dione has a molecular weight of 434.36 g/mol, XLogP of 4.69, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(diethoxyphosphoryl)-1-phenylbutane-1,2-dione is sourced from PubChem (CID 11743624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).