3-O-ethyl 6-O-methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C24H28BrNO7 — CID 4646779

About 3-O-ethyl 6-O-methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

3-O-ethyl 6-O-methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 4646779) has the molecular formula C24H28BrNO7 and a molecular weight of 522.39 g/mol. Its IUPAC name is 3-O-ethyl 6-O-methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-ethyl 6-O-methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
• PubChem CID: 4646779
• Molecular Formula: C24H28BrNO7
• Molecular Weight: 522.39 g/mol
• Exact Mass: 521.10
• IUPAC Name: 3-O-ethyl 6-O-methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
• SMILES: CCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OC)C(C)C2)C1c1cc(Br)c(O)c(OCC)c1
• InChI: InChI=1S/C24H28BrNO7/c1-6-32-16-10-13(9-14(25)21(16)27)19-18(24(30)33-7-2)12(4)26-15-8-11(3)17(23(29)31-5)22(28)20(15)19/h9-11,17,19,26-27H,6-8H2,1-5H3
• InChIKey: PJNFQLOZNNQBOO-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.39
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
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 3-O-ethyl 6-O-methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The IUPAC name of 3-O-ethyl 6-O-methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 4646779) is 3-O-ethyl 6-O-methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

What is the SMILES notation for 3-O-ethyl 6-O-methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The canonical SMILES for 3-O-ethyl 6-O-methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OC)C(C)C2)C1c1cc(Br)c(O)c(OCC)c1.

What is the InChIKey of 3-O-ethyl 6-O-methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The InChIKey is PJNFQLOZNNQBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrNO7/c1-6-32-16-10-13(9-14(25)21(16)27)19-18(24(30)33-7-2)12(4)26-15-8-11(3)17(23(29)31-5)22(28)20(15)19/h9-11,17,19,26-27H,6-8H2,1-5H3.

What are the key properties of 3-O-ethyl 6-O-methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

3-O-ethyl 6-O-methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 522.39 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 6-O-methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 4646779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).