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

C39H36ClNO5 — CID 92907423

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

2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 92907423) has the molecular formula C39H36ClNO5 and a molecular weight of 634.17 g/mol. Its IUPAC name is 2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 92907423
• Molecular Formula: C39H36ClNO5
• Molecular Weight: 634.17 g/mol
• Exact Mass: 633.23
• IUPAC Name: 2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1OCc1ccccc1
• InChI: InChI=1S/C39H36ClNO5/c1-25-36(39(43)45-20-19-26-9-5-3-6-10-26)37(29-15-18-34(35(23-29)44-2)46-24-27-11-7-4-8-12-27)38-32(41-25)21-30(22-33(38)42)28-13-16-31(40)17-14-28/h3-18,23,30,37,41H,19-22,24H2,1-2H3/t30-,37-/m0/s1
• InChIKey: JGKRXGLYGYOROR-WLFXDIPCSA-N
• XLogP: 8.08
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.17
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 92907423) is 2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1OCc1ccccc1.

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

The InChIKey is JGKRXGLYGYOROR-WLFXDIPCSA-N. The full InChI is InChI=1S/C39H36ClNO5/c1-25-36(39(43)45-20-19-26-9-5-3-6-10-26)37(29-15-18-34(35(23-29)44-2)46-24-27-11-7-4-8-12-27)38-32(41-25)21-30(22-33(38)42)28-13-16-31(40)17-14-28/h3-18,23,30,37,41H,19-22,24H2,1-2H3/t30-,37-/m0/s1.

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

2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 634.17 g/mol, XLogP of 8.08, 10 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-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 92907423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).