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

C29H32ClNO4 — CID 51399317

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

2-methylpropyl (4R,7R)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51399317) has the molecular formula C29H32ClNO4 and a molecular weight of 494.03 g/mol. Its IUPAC name is 2-methylpropyl (4R,7R)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (4R,7R)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 51399317
• Molecular Formula: C29H32ClNO4
• Molecular Weight: 494.03 g/mol
• Exact Mass: 493.20
• IUPAC Name: 2-methylpropyl (4R,7R)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCOc1ccccc1[C@H]1C(C(=O)OCC(C)C)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2
• InChI: InChI=1S/C29H32ClNO4/c1-5-34-25-9-7-6-8-22(25)27-26(29(33)35-16-17(2)3)18(4)31-23-14-20(15-24(32)28(23)27)19-10-12-21(30)13-11-19/h6-13,17,20,27,31H,5,14-16H2,1-4H3/t20-,27+/m1/s1
• InChIKey: QGAXBNIKXDSXNP-HRFSGMKKSA-N
• XLogP: 6.30
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.03
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl (4R,7R)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51399317) is 2-methylpropyl (4R,7R)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-methylpropyl (4R,7R)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOc1ccccc1[C@H]1C(C(=O)OCC(C)C)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2.

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

The InChIKey is QGAXBNIKXDSXNP-HRFSGMKKSA-N. The full InChI is InChI=1S/C29H32ClNO4/c1-5-34-25-9-7-6-8-22(25)27-26(29(33)35-16-17(2)3)18(4)31-23-14-20(15-24(32)28(23)27)19-10-12-21(30)13-11-19/h6-13,17,20,27,31H,5,14-16H2,1-4H3/t20-,27+/m1/s1.

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

2-methylpropyl (4R,7R)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 494.03 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (4R,7R)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51399317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).