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

C32H29F2NO5 — CID 177360937

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

[3-(difluoromethyl)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 177360937) has the molecular formula C32H29F2NO5 and a molecular weight of 545.58 g/mol. Its IUPAC name is [3-(difluoromethyl)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: [3-(difluoromethyl)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: 177360937
• Molecular Formula: C32H29F2NO5
• Molecular Weight: 545.58 g/mol
• Exact Mass: 545.20
• IUPAC Name: [3-(difluoromethyl)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)OCc1cccc(C(F)F)c1)[C@H]2c1cccc(O)c1
• InChI: InChI=1S/C32H29F2NO5/c1-18-28(32(38)40-17-19-7-5-9-21(13-19)31(33)34)29(20-8-6-10-23(36)14-20)30-25(35-18)15-22(16-26(30)37)24-11-3-4-12-27(24)39-2/h3-14,22,29,31,35-36H,15-17H2,1-2H3/t22-,29-/m1/s1
• InChIKey: VKBAUIKFSAHZIE-KPURRNSFSA-N
• XLogP: 6.44
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.58
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)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 [3-(difluoromethyl)phenyl]methyl (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 177360937) is [3-(difluoromethyl)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 [3-(difluoromethyl)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 [3-(difluoromethyl)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)OCc1cccc(C(F)F)c1)[C@H]2c1cccc(O)c1.

What is the InChIKey of [3-(difluoromethyl)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 VKBAUIKFSAHZIE-KPURRNSFSA-N. The full InChI is InChI=1S/C32H29F2NO5/c1-18-28(32(38)40-17-19-7-5-9-21(13-19)31(33)34)29(20-8-6-10-23(36)14-20)30-25(35-18)15-22(16-26(30)37)24-11-3-4-12-27(24)39-2/h3-14,22,29,31,35-36H,15-17H2,1-2H3/t22-,29-/m1/s1.

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

[3-(difluoromethyl)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 545.58 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(difluoromethyl)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 177360937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).