3-benzoyl-6a-methyl-2,6-diphenyl-3,3a-dihydro-[1,3]oxazolo[5,4-d][1,2]oxazol-5-one

C24H20N2O4 — CID 555434

IUPAC3-benzoyl-6a-methyl-2,6-diphenyl-3,3a-dihydro-[1,3]oxazolo[5,4-d][1,2]oxazol-5-one
SMILESCC12ON(c3ccccc3)C(C(=O)c3ccccc3)C1OC(=O)N2c1ccccc1
InChIInChI=1S/C24H20N2O4/c1-24-22(29-23(28)25(24)18-13-7-3-8-14-18)20(21(27)17-11-5-2-6-12-17)26(30-24)19-15-9-4-10-16-19/h2-16,20,22H,1H3
InChIKeyNEQQRTPLTSTIGR-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.43
Rot. Bonds4

About 3-benzoyl-6a-methyl-2,6-diphenyl-3,3a-dihydro-[1,3]oxazolo[5,4-d][1,2]oxazol-5-one

3-benzoyl-6a-methyl-2,6-diphenyl-3,3a-dihydro-[1,3]oxazolo[5,4-d][1,2]oxazol-5-one (PubChem CID 555434) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is 3-benzoyl-6a-methyl-2,6-diphenyl-3,3a-dihydro-[1,3]oxazolo[5,4-d][1,2]oxazol-5-one.

Molecular Properties

Compound Name3-benzoyl-6a-methyl-2,6-diphenyl-3,3a-dihydro-[1,3]oxazolo[5,4-d][1,2]oxazol-5-one
PubChem CID555434
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name3-benzoyl-6a-methyl-2,6-diphenyl-3,3a-dihydro-[1,3]oxazolo[5,4-d][1,2]oxazol-5-one
SMILESCC12ON(c3ccccc3)C(C(=O)c3ccccc3)C1OC(=O)N2c1ccccc1
InChIInChI=1S/C24H20N2O4/c1-24-22(29-23(28)25(24)18-13-7-3-8-14-18)20(21(27)17-11-5-2-6-12-17)26(30-24)19-15-9-4-10-16-19/h2-16,20,22H,1H3
InChIKeyNEQQRTPLTSTIGR-UHFFFAOYSA-N
XLogP4.43
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-6a-methyl-2,6-diphenyl-3,3a-dihydro-[1,3]oxazolo[5,4-d][1,2]oxazol-5-one?
The IUPAC name of 3-benzoyl-6a-methyl-2,6-diphenyl-3,3a-dihydro-[1,3]oxazolo[5,4-d][1,2]oxazol-5-one (CID 555434) is 3-benzoyl-6a-methyl-2,6-diphenyl-3,3a-dihydro-[1,3]oxazolo[5,4-d][1,2]oxazol-5-one.
What is the SMILES notation for 3-benzoyl-6a-methyl-2,6-diphenyl-3,3a-dihydro-[1,3]oxazolo[5,4-d][1,2]oxazol-5-one?
The canonical SMILES for 3-benzoyl-6a-methyl-2,6-diphenyl-3,3a-dihydro-[1,3]oxazolo[5,4-d][1,2]oxazol-5-one is CC12ON(c3ccccc3)C(C(=O)c3ccccc3)C1OC(=O)N2c1ccccc1.
What is the InChIKey of 3-benzoyl-6a-methyl-2,6-diphenyl-3,3a-dihydro-[1,3]oxazolo[5,4-d][1,2]oxazol-5-one?
The InChIKey is NEQQRTPLTSTIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-24-22(29-23(28)25(24)18-13-7-3-8-14-18)20(21(27)17-11-5-2-6-12-17)26(30-24)19-15-9-4-10-16-19/h2-16,20,22H,1H3.
What are the key properties of 3-benzoyl-6a-methyl-2,6-diphenyl-3,3a-dihydro-[1,3]oxazolo[5,4-d][1,2]oxazol-5-one?
3-benzoyl-6a-methyl-2,6-diphenyl-3,3a-dihydro-[1,3]oxazolo[5,4-d][1,2]oxazol-5-one has a molecular weight of 400.43 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-6a-methyl-2,6-diphenyl-3,3a-dihydro-[1,3]oxazolo[5,4-d][1,2]oxazol-5-one is sourced from PubChem (CID 555434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).