1,3-bis(diphenylphosphorylmethyl)-4,5-dihydroxyimidazol-2-one

C29H26N2O5P2 — CID 164746010

IUPAC1,3-bis(diphenylphosphorylmethyl)-4,5-dihydroxyimidazol-2-one
SMILESO=c1n(CP(=O)(c2ccccc2)c2ccccc2)c(O)c(O)n1CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26N2O5P2/c32-27-28(33)31(22-38(36,25-17-9-3-10-18-25)26-19-11-4-12-20-26)29(34)30(27)21-37(35,23-13-5-1-6-14-23)24-15-7-2-8-16-24/h1-20,32-33H,21-22H2
InChIKeyGXACWZBXMNXYAC-UHFFFAOYSA-N
MW544.48 g/mol
LogP4.00
Rot. Bonds8

About 1,3-bis(diphenylphosphorylmethyl)-4,5-dihydroxyimidazol-2-one

1,3-bis(diphenylphosphorylmethyl)-4,5-dihydroxyimidazol-2-one (PubChem CID 164746010) has the molecular formula C29H26N2O5P2 and a molecular weight of 544.48 g/mol. Its IUPAC name is 1,3-bis(diphenylphosphorylmethyl)-4,5-dihydroxyimidazol-2-one.

Molecular Properties

Compound Name1,3-bis(diphenylphosphorylmethyl)-4,5-dihydroxyimidazol-2-one
PubChem CID164746010
Molecular FormulaC29H26N2O5P2
Molecular Weight544.48 g/mol
Exact Mass544.13
IUPAC Name1,3-bis(diphenylphosphorylmethyl)-4,5-dihydroxyimidazol-2-one
SMILESO=c1n(CP(=O)(c2ccccc2)c2ccccc2)c(O)c(O)n1CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26N2O5P2/c32-27-28(33)31(22-38(36,25-17-9-3-10-18-25)26-19-11-4-12-20-26)29(34)30(27)21-37(35,23-13-5-1-6-14-23)24-15-7-2-8-16-24/h1-20,32-33H,21-22H2
InChIKeyGXACWZBXMNXYAC-UHFFFAOYSA-N
XLogP4.00
TPSA101.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.48
LogP ≤ 54.00
H-Bond Donors ≤ 52
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 1,3-bis(diphenylphosphorylmethyl)-4,5-dihydroxyimidazol-2-one?
The IUPAC name of 1,3-bis(diphenylphosphorylmethyl)-4,5-dihydroxyimidazol-2-one (CID 164746010) is 1,3-bis(diphenylphosphorylmethyl)-4,5-dihydroxyimidazol-2-one.
What is the SMILES notation for 1,3-bis(diphenylphosphorylmethyl)-4,5-dihydroxyimidazol-2-one?
The canonical SMILES for 1,3-bis(diphenylphosphorylmethyl)-4,5-dihydroxyimidazol-2-one is O=c1n(CP(=O)(c2ccccc2)c2ccccc2)c(O)c(O)n1CP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,3-bis(diphenylphosphorylmethyl)-4,5-dihydroxyimidazol-2-one?
The InChIKey is GXACWZBXMNXYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O5P2/c32-27-28(33)31(22-38(36,25-17-9-3-10-18-25)26-19-11-4-12-20-26)29(34)30(27)21-37(35,23-13-5-1-6-14-23)24-15-7-2-8-16-24/h1-20,32-33H,21-22H2.
What are the key properties of 1,3-bis(diphenylphosphorylmethyl)-4,5-dihydroxyimidazol-2-one?
1,3-bis(diphenylphosphorylmethyl)-4,5-dihydroxyimidazol-2-one has a molecular weight of 544.48 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(diphenylphosphorylmethyl)-4,5-dihydroxyimidazol-2-one is sourced from PubChem (CID 164746010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).