2-methoxyethyl (4S,7R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C28H29BrClNO6 — CID 51433778

About 2-methoxyethyl (4S,7R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-methoxyethyl (4S,7R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51433778) has the molecular formula C28H29BrClNO6 and a molecular weight of 590.90 g/mol. Its IUPAC name is 2-methoxyethyl (4S,7R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (4S,7R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 51433778
• Molecular Formula: C28H29BrClNO6
• Molecular Weight: 590.90 g/mol
• Exact Mass: 589.09
• IUPAC Name: 2-methoxyethyl (4S,7R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCOc1cc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1O
• InChI: InChI=1S/C28H29BrClNO6/c1-4-36-23-14-18(11-20(29)27(23)33)25-24(28(34)37-10-9-35-3)15(2)31-21-12-17(13-22(32)26(21)25)16-5-7-19(30)8-6-16/h5-8,11,14,17,25,31,33H,4,9-10,12-13H2,1-3H3/t17-,25-/m1/s1
• InChIKey: SEDHYIFVHXUKLC-CRICUBBOSA-N
• XLogP: 5.76
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.90
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
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-methoxyethyl (4S,7R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-methoxyethyl (4S,7R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51433778) is 2-methoxyethyl (4S,7R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for 2-methoxyethyl (4S,7R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for 2-methoxyethyl (4S,7R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOc1cc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1O.

What is the InChIKey of 2-methoxyethyl (4S,7R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is SEDHYIFVHXUKLC-CRICUBBOSA-N. The full InChI is InChI=1S/C28H29BrClNO6/c1-4-36-23-14-18(11-20(29)27(23)33)25-24(28(34)37-10-9-35-3)15(2)31-21-12-17(13-22(32)26(21)25)16-5-7-19(30)8-6-16/h5-8,11,14,17,25,31,33H,4,9-10,12-13H2,1-3H3/t17-,25-/m1/s1.

What are the key properties of 2-methoxyethyl (4S,7R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

2-methoxyethyl (4S,7R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 590.90 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (4S,7R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51433778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).