ethyl 2-[1-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]acetate

C31H29F3N4O4 — CID 66579594

About ethyl 2-[1-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]acetate

ethyl 2-[1-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]acetate (PubChem CID 66579594) has the molecular formula C31H29F3N4O4 and a molecular weight of 578.59 g/mol. Its IUPAC name is ethyl 2-[1-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]acetate
• PubChem CID: 66579594
• Molecular Formula: C31H29F3N4O4
• Molecular Weight: 578.59 g/mol
• Exact Mass: 578.21
• IUPAC Name: ethyl 2-[1-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]acetate
• SMILES: CCOC(=O)CC1(c2onc(C)c2C(O)c2cn(Cc3cccc(C(F)(F)F)c3)nn2)C=CC(c2ccccc2)=CC1
• InChI: InChI=1S/C31H29F3N4O4/c1-3-41-26(39)17-30(14-12-23(13-15-30)22-9-5-4-6-10-22)29-27(20(2)36-42-29)28(40)25-19-38(37-35-25)18-21-8-7-11-24(16-21)31(32,33)34/h4-14,16,19,28,40H,3,15,17-18H2,1-2H3
• InChIKey: BSBBGEQVIJVOER-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 103.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.59
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]acetate?

The IUPAC name of ethyl 2-[1-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]acetate (CID 66579594) is ethyl 2-[1-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]acetate.

What is the SMILES notation for ethyl 2-[1-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]acetate?

The canonical SMILES for ethyl 2-[1-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]acetate is CCOC(=O)CC1(c2onc(C)c2C(O)c2cn(Cc3cccc(C(F)(F)F)c3)nn2)C=CC(c2ccccc2)=CC1.

What is the InChIKey of ethyl 2-[1-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]acetate?

The InChIKey is BSBBGEQVIJVOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O4/c1-3-41-26(39)17-30(14-12-23(13-15-30)22-9-5-4-6-10-22)29-27(20(2)36-42-29)28(40)25-19-38(37-35-25)18-21-8-7-11-24(16-21)31(32,33)34/h4-14,16,19,28,40H,3,15,17-18H2,1-2H3.

What are the key properties of ethyl 2-[1-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]acetate?

ethyl 2-[1-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]acetate has a molecular weight of 578.59 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]acetate is sourced from PubChem (CID 66579594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).