diethyl hydrogen phosphate;1,3-dimethyl-4,5-diphenyl-2H-imidazole

C21H29N2O4P — CID 174942095

IUPACdiethyl hydrogen phosphate;1,3-dimethyl-4,5-diphenyl-2H-imidazole
SMILESCCOP(=O)(O)OCC.CN1CN(C)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C17H18N2.C4H11O4P/c1-18-13-19(2)17(15-11-7-4-8-12-15)16(18)14-9-5-3-6-10-14;1-3-7-9(5,6)8-4-2/h3-12H,13H2,1-2H3;3-4H2,1-2H3,(H,5,6)
InChIKeyGHQVRTXSEZSVPB-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.51
Rot. Bonds6

About diethyl hydrogen phosphate;1,3-dimethyl-4,5-diphenyl-2H-imidazole

diethyl hydrogen phosphate;1,3-dimethyl-4,5-diphenyl-2H-imidazole (PubChem CID 174942095) has the molecular formula C21H29N2O4P and a molecular weight of 404.45 g/mol. Its IUPAC name is diethyl hydrogen phosphate;1,3-dimethyl-4,5-diphenyl-2H-imidazole.

Molecular Properties

Compound Namediethyl hydrogen phosphate;1,3-dimethyl-4,5-diphenyl-2H-imidazole
PubChem CID174942095
Molecular FormulaC21H29N2O4P
Molecular Weight404.45 g/mol
Exact Mass404.19
IUPAC Namediethyl hydrogen phosphate;1,3-dimethyl-4,5-diphenyl-2H-imidazole
SMILESCCOP(=O)(O)OCC.CN1CN(C)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C17H18N2.C4H11O4P/c1-18-13-19(2)17(15-11-7-4-8-12-15)16(18)14-9-5-3-6-10-14;1-3-7-9(5,6)8-4-2/h3-12H,13H2,1-2H3;3-4H2,1-2H3,(H,5,6)
InChIKeyGHQVRTXSEZSVPB-UHFFFAOYSA-N
XLogP4.51
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl hydrogen phosphate;1-ethyl-3-methyl-4,5-diphenyl-2H-imidazole
CID 174732860
diethyl hydrogen phosphate;1,3-dimethyl-2H-imidazole
CID 162039281
CID 54611578
CID 54611578
copper;diethyl hydrogen phosphate
CID 174593393
diethyl hydrogen phosphate;phosphoric acid
CID 87753541
diethyl hydrogen phosphate;sulfane
CID 88774651
diethyl hydrogen phosphate;scandium
CID 54607585
diethyl hydrogen phosphate;1,3-diethyl-2H-imidazole
CID 174641001
1-[ethoxy(phenyl)phosphoryl]-4-phenylbenzene
CID 162415122
2-diphenylphosphorylethyl(ethoxy)phosphinic acid
CID 102209255
diethyl hydrogen phosphate;formonitrile
CID 87389342
1-diethoxyphosphoryl-4-phenylbenzene
CID 12670613

Frequently Asked Questions

What is the IUPAC name of diethyl hydrogen phosphate;1,3-dimethyl-4,5-diphenyl-2H-imidazole?
The IUPAC name of diethyl hydrogen phosphate;1,3-dimethyl-4,5-diphenyl-2H-imidazole (CID 174942095) is diethyl hydrogen phosphate;1,3-dimethyl-4,5-diphenyl-2H-imidazole.
What is the SMILES notation for diethyl hydrogen phosphate;1,3-dimethyl-4,5-diphenyl-2H-imidazole?
The canonical SMILES for diethyl hydrogen phosphate;1,3-dimethyl-4,5-diphenyl-2H-imidazole is CCOP(=O)(O)OCC.CN1CN(C)C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of diethyl hydrogen phosphate;1,3-dimethyl-4,5-diphenyl-2H-imidazole?
The InChIKey is GHQVRTXSEZSVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2.C4H11O4P/c1-18-13-19(2)17(15-11-7-4-8-12-15)16(18)14-9-5-3-6-10-14;1-3-7-9(5,6)8-4-2/h3-12H,13H2,1-2H3;3-4H2,1-2H3,(H,5,6).
What are the key properties of diethyl hydrogen phosphate;1,3-dimethyl-4,5-diphenyl-2H-imidazole?
diethyl hydrogen phosphate;1,3-dimethyl-4,5-diphenyl-2H-imidazole has a molecular weight of 404.45 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl hydrogen phosphate;1,3-dimethyl-4,5-diphenyl-2H-imidazole is sourced from PubChem (CID 174942095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).