5-(3-diethoxyphosphoryl-3-phenylazirin-2-yl)-3-phenyl-4,5-dihydro-1,2-oxazole

C21H23N2O4P — CID 101435527

IUPAC5-(3-diethoxyphosphoryl-3-phenylazirin-2-yl)-3-phenyl-4,5-dihydro-1,2-oxazole
SMILESCCOP(=O)(OCC)C1(c2ccccc2)N=C1C1CC(c2ccccc2)=NO1
InChIInChI=1S/C21H23N2O4P/c1-3-25-28(24,26-4-2)21(17-13-9-6-10-14-17)20(22-21)19-15-18(23-27-19)16-11-7-5-8-12-16/h5-14,19H,3-4,15H2,1-2H3
InChIKeyGOEBNTYUFKOIDT-UHFFFAOYSA-N
MW398.40 g/mol
LogP4.75
Rot. Bonds8

About 5-(3-diethoxyphosphoryl-3-phenylazirin-2-yl)-3-phenyl-4,5-dihydro-1,2-oxazole

5-(3-diethoxyphosphoryl-3-phenylazirin-2-yl)-3-phenyl-4,5-dihydro-1,2-oxazole (PubChem CID 101435527) has the molecular formula C21H23N2O4P and a molecular weight of 398.40 g/mol. Its IUPAC name is 5-(3-diethoxyphosphoryl-3-phenylazirin-2-yl)-3-phenyl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-(3-diethoxyphosphoryl-3-phenylazirin-2-yl)-3-phenyl-4,5-dihydro-1,2-oxazole
PubChem CID101435527
Molecular FormulaC21H23N2O4P
Molecular Weight398.40 g/mol
Exact Mass398.14
IUPAC Name5-(3-diethoxyphosphoryl-3-phenylazirin-2-yl)-3-phenyl-4,5-dihydro-1,2-oxazole
SMILESCCOP(=O)(OCC)C1(c2ccccc2)N=C1C1CC(c2ccccc2)=NO1
InChIInChI=1S/C21H23N2O4P/c1-3-25-28(24,26-4-2)21(17-13-9-6-10-14-17)20(22-21)19-15-18(23-27-19)16-11-7-5-8-12-16/h5-14,19H,3-4,15H2,1-2H3
InChIKeyGOEBNTYUFKOIDT-UHFFFAOYSA-N
XLogP4.75
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 102399279
5-phenyl-3-[3-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazole
CID 139240735
3-(2-methoxyethyl)-5-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazole
CID 96999699
3-(2-methoxyethyl)-5-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-1,2,4-oxadiazole
CID 71931990
3-cyclopentyl-N-ethyl-N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]propanamide
CID 42790264
1-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]ethanone
CID 822979
2-ethoxy-3-[3-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]propanoic acid
CID 25115791
ethyl 4-[ethyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-4-oxobutanoate
CID 42790278
(1S)-1-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]propan-1-ol
CID 15668475
(1R)-1-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]propan-1-ol
CID 15668474
4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)benzoic acid
CID 71415133
ethyl 2-ethoxy-3-[3-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]propanoate
CID 25131512

Frequently Asked Questions

What is the IUPAC name of 5-(3-diethoxyphosphoryl-3-phenylazirin-2-yl)-3-phenyl-4,5-dihydro-1,2-oxazole?
The IUPAC name of 5-(3-diethoxyphosphoryl-3-phenylazirin-2-yl)-3-phenyl-4,5-dihydro-1,2-oxazole (CID 101435527) is 5-(3-diethoxyphosphoryl-3-phenylazirin-2-yl)-3-phenyl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-(3-diethoxyphosphoryl-3-phenylazirin-2-yl)-3-phenyl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-(3-diethoxyphosphoryl-3-phenylazirin-2-yl)-3-phenyl-4,5-dihydro-1,2-oxazole is CCOP(=O)(OCC)C1(c2ccccc2)N=C1C1CC(c2ccccc2)=NO1.
What is the InChIKey of 5-(3-diethoxyphosphoryl-3-phenylazirin-2-yl)-3-phenyl-4,5-dihydro-1,2-oxazole?
The InChIKey is GOEBNTYUFKOIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N2O4P/c1-3-25-28(24,26-4-2)21(17-13-9-6-10-14-17)20(22-21)19-15-18(23-27-19)16-11-7-5-8-12-16/h5-14,19H,3-4,15H2,1-2H3.
What are the key properties of 5-(3-diethoxyphosphoryl-3-phenylazirin-2-yl)-3-phenyl-4,5-dihydro-1,2-oxazole?
5-(3-diethoxyphosphoryl-3-phenylazirin-2-yl)-3-phenyl-4,5-dihydro-1,2-oxazole has a molecular weight of 398.40 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-diethoxyphosphoryl-3-phenylazirin-2-yl)-3-phenyl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 101435527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).