3,5-diphenyl-7a-(prop-2-enoxymethyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole

C21H23NO3 — CID 168834239

IUPAC3,5-diphenyl-7a-(prop-2-enoxymethyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole
SMILESC=CCOCC12COC(c3ccccc3)N1C(c1ccccc1)OC2
InChIInChI=1S/C21H23NO3/c1-2-13-23-14-21-15-24-19(17-9-5-3-6-10-17)22(21)20(25-16-21)18-11-7-4-8-12-18/h2-12,19-20H,1,13-16H2
InChIKeyKNUCPOYRCHEOJH-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.69
Rot. Bonds6

About 3,5-diphenyl-7a-(prop-2-enoxymethyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole

3,5-diphenyl-7a-(prop-2-enoxymethyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole (PubChem CID 168834239) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 3,5-diphenyl-7a-(prop-2-enoxymethyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole.

Molecular Properties

Compound Name3,5-diphenyl-7a-(prop-2-enoxymethyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole
PubChem CID168834239
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name3,5-diphenyl-7a-(prop-2-enoxymethyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole
SMILESC=CCOCC12COC(c3ccccc3)N1C(c1ccccc1)OC2
InChIInChI=1S/C21H23NO3/c1-2-13-23-14-21-15-24-19(17-9-5-3-6-10-17)22(21)20(25-16-21)18-11-7-4-8-12-18/h2-12,19-20H,1,13-16H2
InChIKeyKNUCPOYRCHEOJH-UHFFFAOYSA-N
XLogP3.69
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diphenyl-7a-(prop-2-enoxymethyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole?
The IUPAC name of 3,5-diphenyl-7a-(prop-2-enoxymethyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole (CID 168834239) is 3,5-diphenyl-7a-(prop-2-enoxymethyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole.
What is the SMILES notation for 3,5-diphenyl-7a-(prop-2-enoxymethyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole?
The canonical SMILES for 3,5-diphenyl-7a-(prop-2-enoxymethyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole is C=CCOCC12COC(c3ccccc3)N1C(c1ccccc1)OC2.
What is the InChIKey of 3,5-diphenyl-7a-(prop-2-enoxymethyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole?
The InChIKey is KNUCPOYRCHEOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-2-13-23-14-21-15-24-19(17-9-5-3-6-10-17)22(21)20(25-16-21)18-11-7-4-8-12-18/h2-12,19-20H,1,13-16H2.
What are the key properties of 3,5-diphenyl-7a-(prop-2-enoxymethyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole?
3,5-diphenyl-7a-(prop-2-enoxymethyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole has a molecular weight of 337.42 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diphenyl-7a-(prop-2-enoxymethyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole is sourced from PubChem (CID 168834239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).