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

C33H32ClNO5 — CID 7090237

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

2-phenylethyl (4S,7S)-7-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7090237) has the molecular formula C33H32ClNO5 and a molecular weight of 558.07 g/mol. Its IUPAC name is 2-phenylethyl (4S,7S)-7-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-phenylethyl (4S,7S)-7-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 7090237
• Molecular Formula: C33H32ClNO5
• Molecular Weight: 558.07 g/mol
• Exact Mass: 557.20
• IUPAC Name: 2-phenylethyl (4S,7S)-7-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: COc1ccc(OC)c([C@H]2C3=C(C[C@H](c4ccc(Cl)cc4)CC3=O)N=C(C)C2C(=O)OCCc2ccccc2)c1
• InChI: InChI=1S/C33H32ClNO5/c1-20-30(33(37)40-16-15-21-7-5-4-6-8-21)31(26-19-25(38-2)13-14-29(26)39-3)32-27(35-20)17-23(18-28(32)36)22-9-11-24(34)12-10-22/h4-14,19,23,30-31H,15-18H2,1-3H3/t23-,30?,31+/m0/s1
• InChIKey: NHIYAPUJOBIMAI-GMMQIRHLSA-N
• XLogP: 6.72
• TPSA: 74.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.07
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-phenylethyl (4S,7S)-7-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7090237) is 2-phenylethyl (4S,7S)-7-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-phenylethyl (4S,7S)-7-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COc1ccc(OC)c([C@H]2C3=C(C[C@H](c4ccc(Cl)cc4)CC3=O)N=C(C)C2C(=O)OCCc2ccccc2)c1.

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

The InChIKey is NHIYAPUJOBIMAI-GMMQIRHLSA-N. The full InChI is InChI=1S/C33H32ClNO5/c1-20-30(33(37)40-16-15-21-7-5-4-6-8-21)31(26-19-25(38-2)13-14-29(26)39-3)32-27(35-20)17-23(18-28(32)36)22-9-11-24(34)12-10-22/h4-14,19,23,30-31H,15-18H2,1-3H3/t23-,30?,31+/m0/s1.

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

2-phenylethyl (4S,7S)-7-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 558.07 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylethyl (4S,7S)-7-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7090237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).