methyl (4R)-4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C26H26BrNO5 — CID 995844

About methyl (4R)-4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

methyl (4R)-4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 995844) has the molecular formula C26H26BrNO5 and a molecular weight of 512.40 g/mol. Its IUPAC name is methyl (4R)-4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 995844
• Molecular Formula: C26H26BrNO5
• Molecular Weight: 512.40 g/mol
• Exact Mass: 511.10
• IUPAC Name: methyl (4R)-4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2cccc(Br)c2)c1
• InChI: InChI=1S/C26H26BrNO5/c1-15-23(26(30)32-3)24(25-20(28-15)8-5-9-21(25)29)16-10-11-22(31-2)17(12-16)14-33-19-7-4-6-18(27)13-19/h4,6-7,10-13,24,28H,5,8-9,14H2,1-3H3/t24-/m0/s1
• InChIKey: DJHXYBNVYWCTLM-DEOSSOPVSA-N
• XLogP: 5.18
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.40
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of methyl (4R)-4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 995844) is methyl (4R)-4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for methyl (4R)-4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for methyl (4R)-4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2cccc(Br)c2)c1.

What is the InChIKey of methyl (4R)-4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is DJHXYBNVYWCTLM-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26BrNO5/c1-15-23(26(30)32-3)24(25-20(28-15)8-5-9-21(25)29)16-10-11-22(31-2)17(12-16)14-33-19-7-4-6-18(27)13-19/h4,6-7,10-13,24,28H,5,8-9,14H2,1-3H3/t24-/m0/s1.

What are the key properties of methyl (4R)-4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

methyl (4R)-4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 512.40 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 995844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).