2-methylpropyl (4S,7R)-7-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C28H30ClNO4 — CID 6968198

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

2-methylpropyl (4S,7R)-7-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6968198) has the molecular formula C28H30ClNO4 and a molecular weight of 480.00 g/mol. Its IUPAC name is 2-methylpropyl (4S,7R)-7-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (4S,7R)-7-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 6968198
• Molecular Formula: C28H30ClNO4
• Molecular Weight: 480.00 g/mol
• Exact Mass: 479.19
• IUPAC Name: 2-methylpropyl (4S,7R)-7-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: COc1ccc([C@H]2C3=C(C[C@@H](c4ccc(Cl)cc4)CC3=O)N=C(C)C2C(=O)OCC(C)C)cc1
• InChI: InChI=1S/C28H30ClNO4/c1-16(2)15-34-28(32)25-17(3)30-23-13-20(18-5-9-21(29)10-6-18)14-24(31)27(23)26(25)19-7-11-22(33-4)12-8-19/h5-12,16,20,25-26H,13-15H2,1-4H3/t20-,25?,26-/m1/s1
• InChIKey: KWOVWUIWSLPVAL-KQRKPQIOSA-N
• XLogP: 6.12
• TPSA: 64.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.00
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl (4S,7R)-7-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6968198) is 2-methylpropyl (4S,7R)-7-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-methylpropyl (4S,7R)-7-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COc1ccc([C@H]2C3=C(C[C@@H](c4ccc(Cl)cc4)CC3=O)N=C(C)C2C(=O)OCC(C)C)cc1.

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

The InChIKey is KWOVWUIWSLPVAL-KQRKPQIOSA-N. The full InChI is InChI=1S/C28H30ClNO4/c1-16(2)15-34-28(32)25-17(3)30-23-13-20(18-5-9-21(29)10-6-18)14-24(31)27(23)26(25)19-7-11-22(33-4)12-8-19/h5-12,16,20,25-26H,13-15H2,1-4H3/t20-,25?,26-/m1/s1.

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

2-methylpropyl (4S,7R)-7-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 480.00 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (4S,7R)-7-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6968198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).