2-[2,2-bis(diethoxyphosphoryl)ethyl]-2,3-dihydroinden-1-one

C19H30O7P2 — CID 10477908

IUPAC2-[2,2-bis(diethoxyphosphoryl)ethyl]-2,3-dihydroinden-1-one
SMILESCCOP(=O)(OCC)C(CC1Cc2ccccc2C1=O)P(=O)(OCC)OCC
InChIInChI=1S/C19H30O7P2/c1-5-23-27(21,24-6-2)18(28(22,25-7-3)26-8-4)14-16-13-15-11-9-10-12-17(15)19(16)20/h9-12,16,18H,5-8,13-14H2,1-4H3
InChIKeyGMPMFNCBLNRJEM-UHFFFAOYSA-N
MW432.39 g/mol
LogP5.29
Rot. Bonds12

About 2-[2,2-bis(diethoxyphosphoryl)ethyl]-2,3-dihydroinden-1-one

2-[2,2-bis(diethoxyphosphoryl)ethyl]-2,3-dihydroinden-1-one (PubChem CID 10477908) has the molecular formula C19H30O7P2 and a molecular weight of 432.39 g/mol. Its IUPAC name is 2-[2,2-bis(diethoxyphosphoryl)ethyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[2,2-bis(diethoxyphosphoryl)ethyl]-2,3-dihydroinden-1-one
PubChem CID10477908
Molecular FormulaC19H30O7P2
Molecular Weight432.39 g/mol
Exact Mass432.15
IUPAC Name2-[2,2-bis(diethoxyphosphoryl)ethyl]-2,3-dihydroinden-1-one
SMILESCCOP(=O)(OCC)C(CC1Cc2ccccc2C1=O)P(=O)(OCC)OCC
InChIInChI=1S/C19H30O7P2/c1-5-23-27(21,24-6-2)18(28(22,25-7-3)26-8-4)14-16-13-15-11-9-10-12-17(15)19(16)20/h9-12,16,18H,5-8,13-14H2,1-4H3
InChIKeyGMPMFNCBLNRJEM-UHFFFAOYSA-N
XLogP5.29
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.39
LogP ≤ 55.29
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 2-[2,2-bis(diethoxyphosphoryl)ethyl]-2,3-dihydroinden-1-one?
The IUPAC name of 2-[2,2-bis(diethoxyphosphoryl)ethyl]-2,3-dihydroinden-1-one (CID 10477908) is 2-[2,2-bis(diethoxyphosphoryl)ethyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[2,2-bis(diethoxyphosphoryl)ethyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[2,2-bis(diethoxyphosphoryl)ethyl]-2,3-dihydroinden-1-one is CCOP(=O)(OCC)C(CC1Cc2ccccc2C1=O)P(=O)(OCC)OCC.
What is the InChIKey of 2-[2,2-bis(diethoxyphosphoryl)ethyl]-2,3-dihydroinden-1-one?
The InChIKey is GMPMFNCBLNRJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O7P2/c1-5-23-27(21,24-6-2)18(28(22,25-7-3)26-8-4)14-16-13-15-11-9-10-12-17(15)19(16)20/h9-12,16,18H,5-8,13-14H2,1-4H3.
What are the key properties of 2-[2,2-bis(diethoxyphosphoryl)ethyl]-2,3-dihydroinden-1-one?
2-[2,2-bis(diethoxyphosphoryl)ethyl]-2,3-dihydroinden-1-one has a molecular weight of 432.39 g/mol, XLogP of 5.29, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(diethoxyphosphoryl)ethyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 10477908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).