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

C25H23Cl2NO3 — CID 7909706

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

ethyl (4S,7S)-4,7-bis(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7909706) has the molecular formula C25H23Cl2NO3 and a molecular weight of 456.37 g/mol. Its IUPAC name is ethyl (4S,7S)-4,7-bis(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S,7S)-4,7-bis(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 7909706
• Molecular Formula: C25H23Cl2NO3
• Molecular Weight: 456.37 g/mol
• Exact Mass: 455.11
• IUPAC Name: ethyl (4S,7S)-4,7-bis(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: CCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C25H23Cl2NO3/c1-3-31-25(30)22-14(2)28-20-12-17(15-4-8-18(26)9-5-15)13-21(29)24(20)23(22)16-6-10-19(27)11-7-16/h4-11,17,22-23H,3,12-13H2,1-2H3/t17-,22?,23+/m0/s1
• InChIKey: YBBCAYBUMZHMFV-RBNURNQNSA-N
• XLogP: 6.13
• TPSA: 55.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.37
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of ethyl (4S,7S)-4,7-bis(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7909706) is ethyl (4S,7S)-4,7-bis(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for ethyl (4S,7S)-4,7-bis(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)cc1.

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

The InChIKey is YBBCAYBUMZHMFV-RBNURNQNSA-N. The full InChI is InChI=1S/C25H23Cl2NO3/c1-3-31-25(30)22-14(2)28-20-12-17(15-4-8-18(26)9-5-15)13-21(29)24(20)23(22)16-6-10-19(27)11-7-16/h4-11,17,22-23H,3,12-13H2,1-2H3/t17-,22?,23+/m0/s1.

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

ethyl (4S,7S)-4,7-bis(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 456.37 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S,7S)-4,7-bis(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7909706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).