2-[[4-[[4-(oxiran-2-ylmethyl)phenoxy]-phenylphosphoryl]oxyphenyl]methyl]oxirane

C24H23O5P — CID 141392945

IUPAC2-[[4-[[4-(oxiran-2-ylmethyl)phenoxy]-phenylphosphoryl]oxyphenyl]methyl]oxirane
SMILESO=P(Oc1ccc(CC2CO2)cc1)(Oc1ccc(CC2CO2)cc1)c1ccccc1
InChIInChI=1S/C24H23O5P/c25-30(24-4-2-1-3-5-24,28-20-10-6-18(7-11-20)14-22-16-26-22)29-21-12-8-19(9-13-21)15-23-17-27-23/h1-13,22-23H,14-17H2
InChIKeyPOHAPRGRPOROFU-UHFFFAOYSA-N
MW422.42 g/mol
LogP4.55
Rot. Bonds9

About 2-[[4-[[4-(oxiran-2-ylmethyl)phenoxy]-phenylphosphoryl]oxyphenyl]methyl]oxirane

2-[[4-[[4-(oxiran-2-ylmethyl)phenoxy]-phenylphosphoryl]oxyphenyl]methyl]oxirane (PubChem CID 141392945) has the molecular formula C24H23O5P and a molecular weight of 422.42 g/mol. Its IUPAC name is 2-[[4-[[4-(oxiran-2-ylmethyl)phenoxy]-phenylphosphoryl]oxyphenyl]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[[4-(oxiran-2-ylmethyl)phenoxy]-phenylphosphoryl]oxyphenyl]methyl]oxirane
PubChem CID141392945
Molecular FormulaC24H23O5P
Molecular Weight422.42 g/mol
Exact Mass422.13
IUPAC Name2-[[4-[[4-(oxiran-2-ylmethyl)phenoxy]-phenylphosphoryl]oxyphenyl]methyl]oxirane
SMILESO=P(Oc1ccc(CC2CO2)cc1)(Oc1ccc(CC2CO2)cc1)c1ccccc1
InChIInChI=1S/C24H23O5P/c25-30(24-4-2-1-3-5-24,28-20-10-6-18(7-11-20)14-22-16-26-22)29-21-12-8-19(9-13-21)15-23-17-27-23/h1-13,22-23H,14-17H2
InChIKeyPOHAPRGRPOROFU-UHFFFAOYSA-N
XLogP4.55
TPSA60.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(oxiran-2-ylmethyl)phenoxy]-phenylphosphoryl]oxyphenyl]methyl]oxirane?
The IUPAC name of 2-[[4-[[4-(oxiran-2-ylmethyl)phenoxy]-phenylphosphoryl]oxyphenyl]methyl]oxirane (CID 141392945) is 2-[[4-[[4-(oxiran-2-ylmethyl)phenoxy]-phenylphosphoryl]oxyphenyl]methyl]oxirane.
What is the SMILES notation for 2-[[4-[[4-(oxiran-2-ylmethyl)phenoxy]-phenylphosphoryl]oxyphenyl]methyl]oxirane?
The canonical SMILES for 2-[[4-[[4-(oxiran-2-ylmethyl)phenoxy]-phenylphosphoryl]oxyphenyl]methyl]oxirane is O=P(Oc1ccc(CC2CO2)cc1)(Oc1ccc(CC2CO2)cc1)c1ccccc1.
What is the InChIKey of 2-[[4-[[4-(oxiran-2-ylmethyl)phenoxy]-phenylphosphoryl]oxyphenyl]methyl]oxirane?
The InChIKey is POHAPRGRPOROFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23O5P/c25-30(24-4-2-1-3-5-24,28-20-10-6-18(7-11-20)14-22-16-26-22)29-21-12-8-19(9-13-21)15-23-17-27-23/h1-13,22-23H,14-17H2.
What are the key properties of 2-[[4-[[4-(oxiran-2-ylmethyl)phenoxy]-phenylphosphoryl]oxyphenyl]methyl]oxirane?
2-[[4-[[4-(oxiran-2-ylmethyl)phenoxy]-phenylphosphoryl]oxyphenyl]methyl]oxirane has a molecular weight of 422.42 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(oxiran-2-ylmethyl)phenoxy]-phenylphosphoryl]oxyphenyl]methyl]oxirane is sourced from PubChem (CID 141392945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).