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

C22H14F3N3O2 — CID 67170466

IUPAC7-ethenyl-3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole
SMILESC=Cc1ccc2c(c1)CCc1c-2noc1-c1onc(-c2ccccn2)c1C(F)(F)F
InChIInChI=1S/C22H14F3N3O2/c1-2-12-6-8-14-13(11-12)7-9-15-18(14)27-29-20(15)21-17(22(23,24)25)19(28-30-21)16-5-3-4-10-26-16/h2-6,8,10-11H,1,7,9H2
InChIKeyIEVWDVUCNPENNP-UHFFFAOYSA-N
MW409.37 g/mol
LogP5.82
Rot. Bonds3

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

7-ethenyl-3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole (PubChem CID 67170466) has the molecular formula C22H14F3N3O2 and a molecular weight of 409.37 g/mol. Its IUPAC name is 7-ethenyl-3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole.

Molecular Properties

Compound Name7-ethenyl-3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole
PubChem CID67170466
Molecular FormulaC22H14F3N3O2
Molecular Weight409.37 g/mol
Exact Mass409.10
IUPAC Name7-ethenyl-3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole
SMILESC=Cc1ccc2c(c1)CCc1c-2noc1-c1onc(-c2ccccn2)c1C(F)(F)F
InChIInChI=1S/C22H14F3N3O2/c1-2-12-6-8-14-13(11-12)7-9-15-18(14)27-29-20(15)21-17(22(23,24)25)19(28-30-21)16-5-3-4-10-26-16/h2-6,8,10-11H,1,7,9H2
InChIKeyIEVWDVUCNPENNP-UHFFFAOYSA-N
XLogP5.82
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.37
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-dihydrobenzo[g][2,1]benzoxazole?
The IUPAC name of 7-ethenyl-3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole (CID 67170466) is 7-ethenyl-3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole.
What is the SMILES notation for 7-ethenyl-3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole?
The canonical SMILES for 7-ethenyl-3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole is C=Cc1ccc2c(c1)CCc1c-2noc1-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-dihydrobenzo[g][2,1]benzoxazole?
The InChIKey is IEVWDVUCNPENNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O2/c1-2-12-6-8-14-13(11-12)7-9-15-18(14)27-29-20(15)21-17(22(23,24)25)19(28-30-21)16-5-3-4-10-26-16/h2-6,8,10-11H,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-dihydrobenzo[g][2,1]benzoxazole?
7-ethenyl-3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole has a molecular weight of 409.37 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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-dihydrobenzo[g][2,1]benzoxazole is sourced from PubChem (CID 67170466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).