7-ethenyl-3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydro-3aH-benzo[g][2,1]benzoxazol-3-ol

C22H16F3N3O3 — CID 67169958

IUPAC7-ethenyl-3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydro-3aH-benzo[g][2,1]benzoxazol-3-ol
SMILESC=Cc1ccc2c(c1)CCC1C2=NOC1(O)c1onc(-c2ccccn2)c1C(F)(F)F
InChIInChI=1S/C22H16F3N3O3/c1-2-12-6-8-14-13(11-12)7-9-15-18(14)28-31-21(15,29)20-17(22(23,24)25)19(27-30-20)16-5-3-4-10-26-16/h2-6,8,10-11,15,29H,1,7,9H2
InChIKeyDYKNFBMWPGBDEA-UHFFFAOYSA-N
MW427.38 g/mol
LogP4.54
Rot. Bonds3

About 7-ethenyl-3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydro-3aH-benzo[g][2,1]benzoxazol-3-ol

7-ethenyl-3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydro-3aH-benzo[g][2,1]benzoxazol-3-ol (PubChem CID 67169958) has the molecular formula C22H16F3N3O3 and a molecular weight of 427.38 g/mol. Its IUPAC name is 7-ethenyl-3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydro-3aH-benzo[g][2,1]benzoxazol-3-ol.

Molecular Properties

Compound Name7-ethenyl-3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydro-3aH-benzo[g][2,1]benzoxazol-3-ol
PubChem CID67169958
Molecular FormulaC22H16F3N3O3
Molecular Weight427.38 g/mol
Exact Mass427.11
IUPAC Name7-ethenyl-3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydro-3aH-benzo[g][2,1]benzoxazol-3-ol
SMILESC=Cc1ccc2c(c1)CCC1C2=NOC1(O)c1onc(-c2ccccn2)c1C(F)(F)F
InChIInChI=1S/C22H16F3N3O3/c1-2-12-6-8-14-13(11-12)7-9-15-18(14)28-31-21(15,29)20-17(22(23,24)25)19(27-30-20)16-5-3-4-10-26-16/h2-6,8,10-11,15,29H,1,7,9H2
InChIKeyDYKNFBMWPGBDEA-UHFFFAOYSA-N
XLogP4.54
TPSA80.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-ethenyl-3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydro-3aH-benzo[g][2,1]benzoxazol-3-ol?
The IUPAC name of 7-ethenyl-3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydro-3aH-benzo[g][2,1]benzoxazol-3-ol (CID 67169958) is 7-ethenyl-3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydro-3aH-benzo[g][2,1]benzoxazol-3-ol.
What is the SMILES notation for 7-ethenyl-3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydro-3aH-benzo[g][2,1]benzoxazol-3-ol?
The canonical SMILES for 7-ethenyl-3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydro-3aH-benzo[g][2,1]benzoxazol-3-ol is C=Cc1ccc2c(c1)CCC1C2=NOC1(O)c1onc(-c2ccccn2)c1C(F)(F)F.
What is the InChIKey of 7-ethenyl-3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydro-3aH-benzo[g][2,1]benzoxazol-3-ol?
The InChIKey is DYKNFBMWPGBDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O3/c1-2-12-6-8-14-13(11-12)7-9-15-18(14)28-31-21(15,29)20-17(22(23,24)25)19(27-30-20)16-5-3-4-10-26-16/h2-6,8,10-11,15,29H,1,7,9H2.
What are the key properties of 7-ethenyl-3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydro-3aH-benzo[g][2,1]benzoxazol-3-ol?
7-ethenyl-3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydro-3aH-benzo[g][2,1]benzoxazol-3-ol has a molecular weight of 427.38 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenyl-3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydro-3aH-benzo[g][2,1]benzoxazol-3-ol is sourced from PubChem (CID 67169958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).