2-phenylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C33H32FNO5 — CID 994865

About 2-phenylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-phenylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 994865) has the molecular formula C33H32FNO5 and a molecular weight of 541.62 g/mol. Its IUPAC name is 2-phenylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-phenylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 994865
• Molecular Formula: C33H32FNO5
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.23
• IUPAC Name: 2-phenylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2ccc(F)cc2)cc1OC
• InChI: InChI=1S/C33H32FNO5/c1-20-30(33(37)40-16-15-21-7-5-4-6-8-21)31(22-9-12-25(34)13-10-22)32-26(35-20)17-24(18-27(32)36)23-11-14-28(38-2)29(19-23)39-3/h4-14,19,24,31,35H,15-18H2,1-3H3/t24-,31-/m0/s1
• InChIKey: GQSIIONMXGNDDN-DLLPINGYSA-N
• XLogP: 5.99
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-phenylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 994865) is 2-phenylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for 2-phenylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for 2-phenylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2ccc(F)cc2)cc1OC.

What is the InChIKey of 2-phenylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is GQSIIONMXGNDDN-DLLPINGYSA-N. The full InChI is InChI=1S/C33H32FNO5/c1-20-30(33(37)40-16-15-21-7-5-4-6-8-21)31(22-9-12-25(34)13-10-22)32-26(35-20)17-24(18-27(32)36)23-11-14-28(38-2)29(19-23)39-3/h4-14,19,24,31,35H,15-18H2,1-3H3/t24-,31-/m0/s1.

What are the key properties of 2-phenylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

2-phenylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 541.62 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 994865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).