ethyl (4R)-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C28H28F3NO5 — CID 995904

About ethyl (4R)-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

ethyl (4R)-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 995904) has the molecular formula C28H28F3NO5 and a molecular weight of 515.53 g/mol. Its IUPAC name is ethyl (4R)-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 995904
• Molecular Formula: C28H28F3NO5
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.19
• IUPAC Name: ethyl (4R)-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C28H28F3NO5/c1-4-36-27(34)24-16(2)32-21-9-6-10-22(33)26(21)25(24)17-11-12-23(35-3)18(13-17)15-37-20-8-5-7-19(14-20)28(29,30)31/h5,7-8,11-14,25,32H,4,6,9-10,15H2,1-3H3/t25-/m0/s1
• InChIKey: CLISYCFXCUKRNB-VWLOTQADSA-N
• XLogP: 5.82
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of ethyl (4R)-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 995904) is ethyl (4R)-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for ethyl (4R)-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for ethyl (4R)-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2cccc(C(F)(F)F)c2)c1.

What is the InChIKey of ethyl (4R)-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is CLISYCFXCUKRNB-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28F3NO5/c1-4-36-27(34)24-16(2)32-21-9-6-10-22(33)26(21)25(24)17-11-12-23(35-3)18(13-17)15-37-20-8-5-7-19(14-20)28(29,30)31/h5,7-8,11-14,25,32H,4,6,9-10,15H2,1-3H3/t25-/m0/s1.

What are the key properties of ethyl (4R)-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

ethyl (4R)-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 515.53 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 995904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).