2-methoxyethyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate

C29H33NO5 — CID 38989652

About 2-methoxyethyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate

2-methoxyethyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 38989652) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-methoxyethyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 38989652
• Molecular Formula: C29H33NO5
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.24
• IUPAC Name: 2-methoxyethyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C29H33NO5/c1-19-25(28(32)34-15-14-33-4)26(27-22(30-19)16-29(2,3)17-23(27)31)21-12-8-9-13-24(21)35-18-20-10-6-5-7-11-20/h5-13,26,30H,14-18H2,1-4H3/t26-/m0/s1
• InChIKey: IHEIRRWBLIQDGO-SANMLTNESA-N
• XLogP: 5.06
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The IUPAC name of 2-methoxyethyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 38989652) is 2-methoxyethyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.

What is the SMILES notation for 2-methoxyethyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The canonical SMILES for 2-methoxyethyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCc1ccccc1.

What is the InChIKey of 2-methoxyethyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The InChIKey is IHEIRRWBLIQDGO-SANMLTNESA-N. The full InChI is InChI=1S/C29H33NO5/c1-19-25(28(32)34-15-14-33-4)26(27-22(30-19)16-29(2,3)17-23(27)31)21-12-8-9-13-24(21)35-18-20-10-6-5-7-11-20/h5-13,26,30H,14-18H2,1-4H3/t26-/m0/s1.

What are the key properties of 2-methoxyethyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?

2-methoxyethyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 38989652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).