butyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

C24H30BrNO5 — CID 7086078

About butyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

butyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 7086078) has the molecular formula C24H30BrNO5 and a molecular weight of 492.41 g/mol. Its IUPAC name is butyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: butyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 7086078
• Molecular Formula: C24H30BrNO5
• Molecular Weight: 492.41 g/mol
• Exact Mass: 491.13
• IUPAC Name: butyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: CCCCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(O)c(OC)c1
• InChI: InChI=1S/C24H30BrNO5/c1-6-7-8-31-23(29)19-13(2)26-16-11-24(3,4)12-17(27)21(16)20(19)14-9-15(25)22(28)18(10-14)30-5/h9-10,19-20,28H,6-8,11-12H2,1-5H3/t19?,20-/m0/s1
• InChIKey: AJQDJMVMSYHYBY-ANYOKISRSA-N
• XLogP: 5.32
• TPSA: 85.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.41
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?

The IUPAC name of butyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 7086078) is butyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.

What is the SMILES notation for butyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?

The canonical SMILES for butyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is CCCCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(O)c(OC)c1.

What is the InChIKey of butyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?

The InChIKey is AJQDJMVMSYHYBY-ANYOKISRSA-N. The full InChI is InChI=1S/C24H30BrNO5/c1-6-7-8-31-23(29)19-13(2)26-16-11-24(3,4)12-17(27)21(16)20(19)14-9-15(25)22(28)18(10-14)30-5/h9-10,19-20,28H,6-8,11-12H2,1-5H3/t19?,20-/m0/s1.

What are the key properties of butyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?

butyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 492.41 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 7086078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).