[4-(trifluoromethyl)phenyl]methyl (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C32H28F3NO5 — CID 177360962

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

[4-(trifluoromethyl)phenyl]methyl (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 177360962) has the molecular formula C32H28F3NO5 and a molecular weight of 563.57 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: [4-(trifluoromethyl)phenyl]methyl (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 177360962
• Molecular Formula: C32H28F3NO5
• Molecular Weight: 563.57 g/mol
• Exact Mass: 563.19
• IUPAC Name: [4-(trifluoromethyl)phenyl]methyl (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCc1ccc(C(F)(F)F)cc1)[C@H]2c1cccc(O)c1
• InChI: InChI=1S/C32H28F3NO5/c1-18-28(31(39)41-17-19-10-12-22(13-11-19)32(33,34)35)29(20-6-5-7-23(37)14-20)30-25(36-18)15-21(16-26(30)38)24-8-3-4-9-27(24)40-2/h3-14,21,29,36-37H,15-17H2,1-2H3/t21-,29-/m1/s1
• InChIKey: OGJGFQWWRSSTHZ-ONOMSOESSA-N
• XLogP: 6.52
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.57
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [4-(trifluoromethyl)phenyl]methyl (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 177360962) is [4-(trifluoromethyl)phenyl]methyl (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCc1ccc(C(F)(F)F)cc1)[C@H]2c1cccc(O)c1.

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

The InChIKey is OGJGFQWWRSSTHZ-ONOMSOESSA-N. The full InChI is InChI=1S/C32H28F3NO5/c1-18-28(31(39)41-17-19-10-12-22(13-11-19)32(33,34)35)29(20-6-5-7-23(37)14-20)30-25(36-18)15-21(16-26(30)38)24-8-3-4-9-27(24)40-2/h3-14,21,29,36-37H,15-17H2,1-2H3/t21-,29-/m1/s1.

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

[4-(trifluoromethyl)phenyl]methyl (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 563.57 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(trifluoromethyl)phenyl]methyl (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 177360962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).