[(2S)-butan-2-yl] (4R,7R)-4-(3-chlorophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C27H27Cl2NO3 — CID 7090291

About [(2S)-butan-2-yl] (4R,7R)-4-(3-chlorophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

[(2S)-butan-2-yl] (4R,7R)-4-(3-chlorophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7090291) has the molecular formula C27H27Cl2NO3 and a molecular weight of 484.42 g/mol. Its IUPAC name is [(2S)-butan-2-yl] (4R,7R)-4-(3-chlorophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-butan-2-yl] (4R,7R)-4-(3-chlorophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 7090291
• Molecular Formula: C27H27Cl2NO3
• Molecular Weight: 484.42 g/mol
• Exact Mass: 483.14
• IUPAC Name: [(2S)-butan-2-yl] (4R,7R)-4-(3-chlorophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: CC[C@H](C)OC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(Cl)c1
• InChI: InChI=1S/C27H27Cl2NO3/c1-4-15(2)33-27(32)24-16(3)30-22-13-19(17-8-10-20(28)11-9-17)14-23(31)26(22)25(24)18-6-5-7-21(29)12-18/h5-12,15,19,24-25H,4,13-14H2,1-3H3/t15-,19+,24?,25-/m0/s1
• InChIKey: XFEOFQRJVDYVOT-WKFVYECKSA-N
• XLogP: 6.91
• TPSA: 55.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.42
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] (4R,7R)-4-(3-chlorophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The IUPAC name of [(2S)-butan-2-yl] (4R,7R)-4-(3-chlorophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7090291) is [(2S)-butan-2-yl] (4R,7R)-4-(3-chlorophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

What is the SMILES notation for [(2S)-butan-2-yl] (4R,7R)-4-(3-chlorophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The canonical SMILES for [(2S)-butan-2-yl] (4R,7R)-4-(3-chlorophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CC[C@H](C)OC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(Cl)c1.

What is the InChIKey of [(2S)-butan-2-yl] (4R,7R)-4-(3-chlorophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The InChIKey is XFEOFQRJVDYVOT-WKFVYECKSA-N. The full InChI is InChI=1S/C27H27Cl2NO3/c1-4-15(2)33-27(32)24-16(3)30-22-13-19(17-8-10-20(28)11-9-17)14-23(31)26(22)25(24)18-6-5-7-21(29)12-18/h5-12,15,19,24-25H,4,13-14H2,1-3H3/t15-,19+,24?,25-/m0/s1.

What are the key properties of [(2S)-butan-2-yl] (4R,7R)-4-(3-chlorophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

[(2S)-butan-2-yl] (4R,7R)-4-(3-chlorophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 484.42 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-butan-2-yl] (4R,7R)-4-(3-chlorophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7090291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).