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

C29H52O13P4 — CID 56934533

IUPAC3,3-bis[2,2-bis(diethoxyphosphoryl)ethyl]-1H-inden-2-one
SMILESCCOP(=O)(OCC)C(CC1(CC(P(=O)(OCC)OCC)P(=O)(OCC)OCC)C(=O)Cc2ccccc21)P(=O)(OCC)OCC
InChIInChI=1S/C29H52O13P4/c1-9-35-43(31,36-10-2)27(44(32,37-11-3)38-12-4)22-29(25-20-18-17-19-24(25)21-26(29)30)23-28(45(33,39-13-5)40-14-6)46(34,41-15-7)42-16-8/h17-20,27-28H,9-16,21-23H2,1-8H3
InChIKeyVPDURNFMSIDOEK-UHFFFAOYSA-N
MW732.62 g/mol
LogP8.55
Rot. Bonds24

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

3,3-bis[2,2-bis(diethoxyphosphoryl)ethyl]-1H-inden-2-one (PubChem CID 56934533) has the molecular formula C29H52O13P4 and a molecular weight of 732.62 g/mol. Its IUPAC name is 3,3-bis[2,2-bis(diethoxyphosphoryl)ethyl]-1H-inden-2-one.

Molecular Properties

Compound Name3,3-bis[2,2-bis(diethoxyphosphoryl)ethyl]-1H-inden-2-one
PubChem CID56934533
Molecular FormulaC29H52O13P4
Molecular Weight732.62 g/mol
Exact Mass732.24
IUPAC Name3,3-bis[2,2-bis(diethoxyphosphoryl)ethyl]-1H-inden-2-one
SMILESCCOP(=O)(OCC)C(CC1(CC(P(=O)(OCC)OCC)P(=O)(OCC)OCC)C(=O)Cc2ccccc21)P(=O)(OCC)OCC
InChIInChI=1S/C29H52O13P4/c1-9-35-43(31,36-10-2)27(44(32,37-11-3)38-12-4)22-29(25-20-18-17-19-24(25)21-26(29)30)23-28(45(33,39-13-5)40-14-6)46(34,41-15-7)42-16-8/h17-20,27-28H,9-16,21-23H2,1-8H3
InChIKeyVPDURNFMSIDOEK-UHFFFAOYSA-N
XLogP8.55
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.62
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

2-[2,2-bis(diethoxyphosphoryl)ethyl]-2,3-dihydroinden-1-one
CID 10477908
ethane;3-ethyl-3-propan-2-yl-1H-inden-2-one
CID 177033709
ethyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 70676923
(1S)-1-diethoxyphosphoryl-2,3-dihydroinden-1-amine
CID 102390457
(3R)-3-hydroxy-3-methyl-1H-inden-2-one
CID 100988192
10,10-bis(methoxymethyl)-9H-anthracene
CID 22140519
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
1-ethyl-2-oxo-3H-indene-1-carboxylic acid
CID 18448916
4,4-bis(diethoxyphosphoryl)butylbenzene
CID 10150860
1'-methylspiro[1H-indene-3,3'-azetidine]-2-one
CID 170719350
4-[2,2-bis(diethoxyphosphoryl)ethyl]-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one
CID 122222427
[[(S)-diethoxyphosphoryl(fluoro)methyl]-ethoxyphosphoryl]benzene
CID 10449767

Frequently Asked Questions

What is the IUPAC name of 3,3-bis[2,2-bis(diethoxyphosphoryl)ethyl]-1H-inden-2-one?
The IUPAC name of 3,3-bis[2,2-bis(diethoxyphosphoryl)ethyl]-1H-inden-2-one (CID 56934533) is 3,3-bis[2,2-bis(diethoxyphosphoryl)ethyl]-1H-inden-2-one.
What is the SMILES notation for 3,3-bis[2,2-bis(diethoxyphosphoryl)ethyl]-1H-inden-2-one?
The canonical SMILES for 3,3-bis[2,2-bis(diethoxyphosphoryl)ethyl]-1H-inden-2-one is CCOP(=O)(OCC)C(CC1(CC(P(=O)(OCC)OCC)P(=O)(OCC)OCC)C(=O)Cc2ccccc21)P(=O)(OCC)OCC.
What is the InChIKey of 3,3-bis[2,2-bis(diethoxyphosphoryl)ethyl]-1H-inden-2-one?
The InChIKey is VPDURNFMSIDOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O13P4/c1-9-35-43(31,36-10-2)27(44(32,37-11-3)38-12-4)22-29(25-20-18-17-19-24(25)21-26(29)30)23-28(45(33,39-13-5)40-14-6)46(34,41-15-7)42-16-8/h17-20,27-28H,9-16,21-23H2,1-8H3.
What are the key properties of 3,3-bis[2,2-bis(diethoxyphosphoryl)ethyl]-1H-inden-2-one?
3,3-bis[2,2-bis(diethoxyphosphoryl)ethyl]-1H-inden-2-one has a molecular weight of 732.62 g/mol, XLogP of 8.55, 24 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[2,2-bis(diethoxyphosphoryl)ethyl]-1H-inden-2-one is sourced from PubChem (CID 56934533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).