diethyl (4R,6R,7R)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C35H35NO7 — CID 98607546

About diethyl (4R,6R,7R)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

diethyl (4R,6R,7R)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 98607546) has the molecular formula C35H35NO7 and a molecular weight of 581.67 g/mol. Its IUPAC name is diethyl (4R,6R,7R)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (4R,6R,7R)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
• PubChem CID: 98607546
• Molecular Formula: C35H35NO7
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.24
• IUPAC Name: diethyl (4R,6R,7R)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
• SMILES: CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C35H35NO7/c1-5-41-34(38)29-21(3)36-28-20-27(22-15-17-24(40-4)18-16-22)31(35(39)42-6-2)33(37)32(28)30(29)23-11-10-14-26(19-23)43-25-12-8-7-9-13-25/h7-19,27,30-31,36H,5-6,20H2,1-4H3/t27-,30-,31+/m0/s1
• InChIKey: CIFFIGAFEKNHJI-FKCXQASGSA-N
• XLogP: 6.20
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl (4R,6R,7R)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The IUPAC name of diethyl (4R,6R,7R)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 98607546) is diethyl (4R,6R,7R)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

What is the SMILES notation for diethyl (4R,6R,7R)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The canonical SMILES for diethyl (4R,6R,7R)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(Oc2ccccc2)c1.

What is the InChIKey of diethyl (4R,6R,7R)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The InChIKey is CIFFIGAFEKNHJI-FKCXQASGSA-N. The full InChI is InChI=1S/C35H35NO7/c1-5-41-34(38)29-21(3)36-28-20-27(22-15-17-24(40-4)18-16-22)31(35(39)42-6-2)33(37)32(28)30(29)23-11-10-14-26(19-23)43-25-12-8-7-9-13-25/h7-19,27,30-31,36H,5-6,20H2,1-4H3/t27-,30-,31+/m0/s1.

What are the key properties of diethyl (4R,6R,7R)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

diethyl (4R,6R,7R)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 581.67 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (4R,6R,7R)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 98607546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).