7-(oxiran-2-yl)-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole

C23H15F3N2O3 — CID 86669878

IUPAC7-(oxiran-2-yl)-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole
SMILESFC(F)(F)c1c(-c2onc3c2CCc2cc(C4CO4)ccc2-3)noc1-c1ccccc1
InChIInChI=1S/C23H15F3N2O3/c24-23(25,26)18-20(28-30-21(18)12-4-2-1-3-5-12)22-16-9-6-13-10-14(17-11-29-17)7-8-15(13)19(16)27-31-22/h1-5,7-8,10,17H,6,9,11H2
InChIKeyOMQHWXMRSBVFDZ-UHFFFAOYSA-N
MW424.38 g/mol
LogP5.85
Rot. Bonds3

About 7-(oxiran-2-yl)-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole

7-(oxiran-2-yl)-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole (PubChem CID 86669878) has the molecular formula C23H15F3N2O3 and a molecular weight of 424.38 g/mol. Its IUPAC name is 7-(oxiran-2-yl)-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole.

Molecular Properties

Compound Name7-(oxiran-2-yl)-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole
PubChem CID86669878
Molecular FormulaC23H15F3N2O3
Molecular Weight424.38 g/mol
Exact Mass424.10
IUPAC Name7-(oxiran-2-yl)-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole
SMILESFC(F)(F)c1c(-c2onc3c2CCc2cc(C4CO4)ccc2-3)noc1-c1ccccc1
InChIInChI=1S/C23H15F3N2O3/c24-23(25,26)18-20(28-30-21(18)12-4-2-1-3-5-12)22-16-9-6-13-10-14(17-11-29-17)7-8-15(13)19(16)27-31-22/h1-5,7-8,10,17H,6,9,11H2
InChIKeyOMQHWXMRSBVFDZ-UHFFFAOYSA-N
XLogP5.85
TPSA64.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.38
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(oxiran-2-yl)-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole?
The IUPAC name of 7-(oxiran-2-yl)-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole (CID 86669878) is 7-(oxiran-2-yl)-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole.
What is the SMILES notation for 7-(oxiran-2-yl)-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole?
The canonical SMILES for 7-(oxiran-2-yl)-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole is FC(F)(F)c1c(-c2onc3c2CCc2cc(C4CO4)ccc2-3)noc1-c1ccccc1.
What is the InChIKey of 7-(oxiran-2-yl)-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole?
The InChIKey is OMQHWXMRSBVFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N2O3/c24-23(25,26)18-20(28-30-21(18)12-4-2-1-3-5-12)22-16-9-6-13-10-14(17-11-29-17)7-8-15(13)19(16)27-31-22/h1-5,7-8,10,17H,6,9,11H2.
What are the key properties of 7-(oxiran-2-yl)-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole?
7-(oxiran-2-yl)-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole has a molecular weight of 424.38 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxiran-2-yl)-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole is sourced from PubChem (CID 86669878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).