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

C30H33NO8 — CID 7102368

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

2-methoxyethyl (4S,7R)-4-(4-acetyloxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7102368) has the molecular formula C30H33NO8 and a molecular weight of 535.59 g/mol. Its IUPAC name is 2-methoxyethyl (4S,7R)-4-(4-acetyloxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (4S,7R)-4-(4-acetyloxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 7102368
• Molecular Formula: C30H33NO8
• Molecular Weight: 535.59 g/mol
• Exact Mass: 535.22
• IUPAC Name: 2-methoxyethyl (4S,7R)-4-(4-acetyloxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: COCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC(C)=O)c(OC)c1
• InChI: InChI=1S/C30H33NO8/c1-17-27(30(34)38-13-12-35-3)28(20-8-11-25(39-18(2)32)26(16-20)37-5)29-23(31-17)14-21(15-24(29)33)19-6-9-22(36-4)10-7-19/h6-11,16,21,27-28H,12-15H2,1-5H3/t21-,27?,28-/m1/s1
• InChIKey: MBLCFRJQUGEJAG-ZPJOZCPBSA-N
• XLogP: 4.39
• TPSA: 109.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.59
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl (4S,7R)-4-(4-acetyloxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7102368) is 2-methoxyethyl (4S,7R)-4-(4-acetyloxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-methoxyethyl (4S,7R)-4-(4-acetyloxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC(C)=O)c(OC)c1.

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

The InChIKey is MBLCFRJQUGEJAG-ZPJOZCPBSA-N. The full InChI is InChI=1S/C30H33NO8/c1-17-27(30(34)38-13-12-35-3)28(20-8-11-25(39-18(2)32)26(16-20)37-5)29-23(31-17)14-21(15-24(29)33)19-6-9-22(36-4)10-7-19/h6-11,16,21,27-28H,12-15H2,1-5H3/t21-,27?,28-/m1/s1.

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

2-methoxyethyl (4S,7R)-4-(4-acetyloxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 535.59 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (4S,7R)-4-(4-acetyloxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7102368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).