1,2-bis[bis(ethylperoxy)phosphorylmethyl]dibenzofuran

C22H30O11P2 — CID 21443872

IUPAC1,2-bis[bis(ethylperoxy)phosphorylmethyl]dibenzofuran
SMILESCCOOP(=O)(Cc1ccc2oc3ccccc3c2c1CP(=O)(OOCC)OOCC)OOCC
InChIInChI=1S/C22H30O11P2/c1-5-25-30-34(23,31-26-6-2)15-17-13-14-21-22(18-11-9-10-12-20(18)29-21)19(17)16-35(24,32-27-7-3)33-28-8-4/h9-14H,5-8,15-16H2,1-4H3
InChIKeyYIQYMCUGVQAQDI-UHFFFAOYSA-N
MW532.42 g/mol
LogP6.84
Rot. Bonds16

About 1,2-bis[bis(ethylperoxy)phosphorylmethyl]dibenzofuran

1,2-bis[bis(ethylperoxy)phosphorylmethyl]dibenzofuran (PubChem CID 21443872) has the molecular formula C22H30O11P2 and a molecular weight of 532.42 g/mol. Its IUPAC name is 1,2-bis[bis(ethylperoxy)phosphorylmethyl]dibenzofuran.

Molecular Properties

Compound Name1,2-bis[bis(ethylperoxy)phosphorylmethyl]dibenzofuran
PubChem CID21443872
Molecular FormulaC22H30O11P2
Molecular Weight532.42 g/mol
Exact Mass532.13
IUPAC Name1,2-bis[bis(ethylperoxy)phosphorylmethyl]dibenzofuran
SMILESCCOOP(=O)(Cc1ccc2oc3ccccc3c2c1CP(=O)(OOCC)OOCC)OOCC
InChIInChI=1S/C22H30O11P2/c1-5-25-30-34(23,31-26-6-2)15-17-13-14-21-22(18-11-9-10-12-20(18)29-21)19(17)16-35(24,32-27-7-3)33-28-8-4/h9-14H,5-8,15-16H2,1-4H3
InChIKeyYIQYMCUGVQAQDI-UHFFFAOYSA-N
XLogP6.84
TPSA121.12 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500532.42
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Benzo(b)naphtho(2,3-d)furan
CID 71072
[2-(3-Dibenzofuran-4-YL-phenyl)-1-hydroxy-1-phosphono-ethyl]-phosphonic acid
CID 16122553
Benzo(b)naphtho(1,2-d)furan
CID 268932
2-Methyldibenzofuran
CID 81755
2-[1-Diethoxyphosphoryl-2-(4-fluorophenyl)ethyl]-1-benzofuran
CID 24947108
4-(3-Benzyl-5-methyl-1-benzofuran-2-yl)butan-2-one
CID 1918987
3-(4-Dimethoxyphosphorylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran
CID 45482748
[2-(3-Dibenzofuran-1-ylphenyl)-1-hydroxy-1-phosphonoethyl]phosphonic acid
CID 168273917
Dinaphtho(2,1-b:1',2'-d)furan
CID 350145
1-Methyldibenzofuran
CID 81753
US10100042, Example 9
CID 118883138
2-Ethyldibenzofuran
CID 4091945

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[bis(ethylperoxy)phosphorylmethyl]dibenzofuran?
The IUPAC name of 1,2-bis[bis(ethylperoxy)phosphorylmethyl]dibenzofuran (CID 21443872) is 1,2-bis[bis(ethylperoxy)phosphorylmethyl]dibenzofuran.
What is the SMILES notation for 1,2-bis[bis(ethylperoxy)phosphorylmethyl]dibenzofuran?
The canonical SMILES for 1,2-bis[bis(ethylperoxy)phosphorylmethyl]dibenzofuran is CCOOP(=O)(Cc1ccc2oc3ccccc3c2c1CP(=O)(OOCC)OOCC)OOCC.
What is the InChIKey of 1,2-bis[bis(ethylperoxy)phosphorylmethyl]dibenzofuran?
The InChIKey is YIQYMCUGVQAQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O11P2/c1-5-25-30-34(23,31-26-6-2)15-17-13-14-21-22(18-11-9-10-12-20(18)29-21)19(17)16-35(24,32-27-7-3)33-28-8-4/h9-14H,5-8,15-16H2,1-4H3.
What are the key properties of 1,2-bis[bis(ethylperoxy)phosphorylmethyl]dibenzofuran?
1,2-bis[bis(ethylperoxy)phosphorylmethyl]dibenzofuran has a molecular weight of 532.42 g/mol, XLogP of 6.84, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[bis(ethylperoxy)phosphorylmethyl]dibenzofuran is sourced from PubChem (CID 21443872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).