2-phenoxyethyl (4R,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C33H32BrNO6 — CID 98120286

About 2-phenoxyethyl (4R,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-phenoxyethyl (4R,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 98120286) has the molecular formula C33H32BrNO6 and a molecular weight of 618.52 g/mol. Its IUPAC name is 2-phenoxyethyl (4R,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-phenoxyethyl (4R,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 98120286
• Molecular Formula: C33H32BrNO6
• Molecular Weight: 618.52 g/mol
• Exact Mass: 617.14
• IUPAC Name: 2-phenoxyethyl (4R,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1cc(Br)c([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC
• InChI: InChI=1S/C33H32BrNO6/c1-20-30(33(37)41-15-14-40-23-12-8-5-9-13-23)31(24-18-28(38-2)29(39-3)19-25(24)34)32-26(35-20)16-22(17-27(32)36)21-10-6-4-7-11-21/h4-13,18-19,22,31,35H,14-17H2,1-3H3/t22-,31+/m1/s1
• InChIKey: KGUWVOXEWIEIMH-UVDDSOTQSA-N
• XLogP: 6.45
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.52
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl (4R,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-phenoxyethyl (4R,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 98120286) is 2-phenoxyethyl (4R,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for 2-phenoxyethyl (4R,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for 2-phenoxyethyl (4R,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1cc(Br)c([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC.

What is the InChIKey of 2-phenoxyethyl (4R,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is KGUWVOXEWIEIMH-UVDDSOTQSA-N. The full InChI is InChI=1S/C33H32BrNO6/c1-20-30(33(37)41-15-14-40-23-12-8-5-9-13-23)31(24-18-28(38-2)29(39-3)19-25(24)34)32-26(35-20)16-22(17-27(32)36)21-10-6-4-7-11-21/h4-13,18-19,22,31,35H,14-17H2,1-3H3/t22-,31+/m1/s1.

What are the key properties of 2-phenoxyethyl (4R,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

2-phenoxyethyl (4R,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 618.52 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxyethyl (4R,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 98120286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).