[(2S)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C30H34ClNO4 — CID 51399341

About [(2S)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

[(2S)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51399341) has the molecular formula C30H34ClNO4 and a molecular weight of 508.06 g/mol. Its IUPAC name is [(2S)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 51399341
• Molecular Formula: C30H34ClNO4
• Molecular Weight: 508.06 g/mol
• Exact Mass: 507.22
• IUPAC Name: [(2S)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCCOc1ccc([C@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1
• InChI: InChI=1S/C30H34ClNO4/c1-5-15-35-24-13-9-21(10-14-24)28-27(30(34)36-18(3)6-2)19(4)32-25-16-22(17-26(33)29(25)28)20-7-11-23(31)12-8-20/h7-14,18,22,28,32H,5-6,15-17H2,1-4H3/t18-,22+,28-/m0/s1
• InChIKey: KMYVNIRAPYPYIF-CTFOTTMXSA-N
• XLogP: 6.83
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.06
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of [(2S)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51399341) is [(2S)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for [(2S)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for [(2S)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCCOc1ccc([C@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1.

What is the InChIKey of [(2S)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is KMYVNIRAPYPYIF-CTFOTTMXSA-N. The full InChI is InChI=1S/C30H34ClNO4/c1-5-15-35-24-13-9-21(10-14-24)28-27(30(34)36-18(3)6-2)19(4)32-25-16-22(17-26(33)29(25)28)20-7-11-23(31)12-8-20/h7-14,18,22,28,32H,5-6,15-17H2,1-4H3/t18-,22+,28-/m0/s1.

What are the key properties of [(2S)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

[(2S)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 508.06 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51399341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).