2-ethoxyethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C22H26BrNO6 — CID 38989457

About 2-ethoxyethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-ethoxyethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 38989457) has the molecular formula C22H26BrNO6 and a molecular weight of 480.36 g/mol. Its IUPAC name is 2-ethoxyethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-ethoxyethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 38989457
• Molecular Formula: C22H26BrNO6
• Molecular Weight: 480.36 g/mol
• Exact Mass: 479.09
• IUPAC Name: 2-ethoxyethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(O)c(OC)c1
• InChI: InChI=1S/C22H26BrNO6/c1-4-29-8-9-30-22(27)18-12(2)24-15-6-5-7-16(25)20(15)19(18)13-10-14(23)21(26)17(11-13)28-3/h10-11,19,24,26H,4-9H2,1-3H3/t19-/m1/s1
• InChIKey: FLHXGIHCDPZTIM-LJQANCHMSA-N
• XLogP: 3.71
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.36
LogP ≤ 5	3.71
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-ethoxyethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-ethoxyethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 38989457) is 2-ethoxyethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for 2-ethoxyethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for 2-ethoxyethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(O)c(OC)c1.

What is the InChIKey of 2-ethoxyethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is FLHXGIHCDPZTIM-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26BrNO6/c1-4-29-8-9-30-22(27)18-12(2)24-15-6-5-7-16(25)20(15)19(18)13-10-14(23)21(26)17(11-13)28-3/h10-11,19,24,26H,4-9H2,1-3H3/t19-/m1/s1.

What are the key properties of 2-ethoxyethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

2-ethoxyethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 480.36 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxyethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 38989457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).