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

C23H21F3N2O2 — CID 67171805

IUPAC3-[5-cyclohexyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-7-ethenyl-4,5-dihydrobenzo[g][2,1]benzoxazole
SMILESC=Cc1ccc2c(c1)CCc1c-2noc1-c1noc(C2CCCCC2)c1C(F)(F)F
InChIInChI=1S/C23H21F3N2O2/c1-2-13-8-10-16-15(12-13)9-11-17-19(16)27-30-22(17)20-18(23(24,25)26)21(29-28-20)14-6-4-3-5-7-14/h2,8,10,12,14H,1,3-7,9,11H2
InChIKeyJJMFVDHNWPDTOG-UHFFFAOYSA-N
MW414.43 g/mol
LogP6.80
Rot. Bonds3

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

3-[5-cyclohexyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-7-ethenyl-4,5-dihydrobenzo[g][2,1]benzoxazole (PubChem CID 67171805) has the molecular formula C23H21F3N2O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 3-[5-cyclohexyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-7-ethenyl-4,5-dihydrobenzo[g][2,1]benzoxazole.

Molecular Properties

Compound Name3-[5-cyclohexyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-7-ethenyl-4,5-dihydrobenzo[g][2,1]benzoxazole
PubChem CID67171805
Molecular FormulaC23H21F3N2O2
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name3-[5-cyclohexyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-7-ethenyl-4,5-dihydrobenzo[g][2,1]benzoxazole
SMILESC=Cc1ccc2c(c1)CCc1c-2noc1-c1noc(C2CCCCC2)c1C(F)(F)F
InChIInChI=1S/C23H21F3N2O2/c1-2-13-8-10-16-15(12-13)9-11-17-19(16)27-30-22(17)20-18(23(24,25)26)21(29-28-20)14-6-4-3-5-7-14/h2,8,10,12,14H,1,3-7,9,11H2
InChIKeyJJMFVDHNWPDTOG-UHFFFAOYSA-N
XLogP6.80
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-cyclohexyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-7-ethenyl-4,5-dihydrobenzo[g][2,1]benzoxazole?
The IUPAC name of 3-[5-cyclohexyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-7-ethenyl-4,5-dihydrobenzo[g][2,1]benzoxazole (CID 67171805) is 3-[5-cyclohexyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-7-ethenyl-4,5-dihydrobenzo[g][2,1]benzoxazole.
What is the SMILES notation for 3-[5-cyclohexyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-7-ethenyl-4,5-dihydrobenzo[g][2,1]benzoxazole?
The canonical SMILES for 3-[5-cyclohexyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-7-ethenyl-4,5-dihydrobenzo[g][2,1]benzoxazole is C=Cc1ccc2c(c1)CCc1c-2noc1-c1noc(C2CCCCC2)c1C(F)(F)F.
What is the InChIKey of 3-[5-cyclohexyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-7-ethenyl-4,5-dihydrobenzo[g][2,1]benzoxazole?
The InChIKey is JJMFVDHNWPDTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O2/c1-2-13-8-10-16-15(12-13)9-11-17-19(16)27-30-22(17)20-18(23(24,25)26)21(29-28-20)14-6-4-3-5-7-14/h2,8,10,12,14H,1,3-7,9,11H2.
What are the key properties of 3-[5-cyclohexyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-7-ethenyl-4,5-dihydrobenzo[g][2,1]benzoxazole?
3-[5-cyclohexyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-7-ethenyl-4,5-dihydrobenzo[g][2,1]benzoxazole has a molecular weight of 414.43 g/mol, XLogP of 6.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyclohexyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-7-ethenyl-4,5-dihydrobenzo[g][2,1]benzoxazole is sourced from PubChem (CID 67171805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).