ethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C28H30ClNO4 — CID 51399263

About ethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

ethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51399263) has the molecular formula C28H30ClNO4 and a molecular weight of 480.00 g/mol. Its IUPAC name is ethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 51399263
• Molecular Formula: C28H30ClNO4
• Molecular Weight: 480.00 g/mol
• Exact Mass: 479.19
• IUPAC Name: ethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCCOc1ccccc1[C@H]1C(C(=O)OCC)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2
• InChI: InChI=1S/C28H30ClNO4/c1-4-14-34-24-9-7-6-8-21(24)26-25(28(32)33-5-2)17(3)30-22-15-19(16-23(31)27(22)26)18-10-12-20(29)13-11-18/h6-13,19,26,30H,4-5,14-16H2,1-3H3/t19-,26+/m1/s1
• InChIKey: RAIKCPKTDDQLPO-BCHFMIIMSA-N
• XLogP: 6.05
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.00
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51399263) is ethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for ethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCCOc1ccccc1[C@H]1C(C(=O)OCC)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2.

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

The InChIKey is RAIKCPKTDDQLPO-BCHFMIIMSA-N. The full InChI is InChI=1S/C28H30ClNO4/c1-4-14-34-24-9-7-6-8-21(24)26-25(28(32)33-5-2)17(3)30-22-15-19(16-23(31)27(22)26)18-10-12-20(29)13-11-18/h6-13,19,26,30H,4-5,14-16H2,1-3H3/t19-,26+/m1/s1.

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

ethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 480.00 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51399263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).