ethyl (4R)-4-[5-(2-bromophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C25H26BrNO4 — CID 92842848

About ethyl (4R)-4-[5-(2-bromophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

ethyl (4R)-4-[5-(2-bromophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 92842848) has the molecular formula C25H26BrNO4 and a molecular weight of 484.39 g/mol. Its IUPAC name is ethyl (4R)-4-[5-(2-bromophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-4-[5-(2-bromophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 92842848
• Molecular Formula: C25H26BrNO4
• Molecular Weight: 484.39 g/mol
• Exact Mass: 483.10
• IUPAC Name: ethyl (4R)-4-[5-(2-bromophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccccc2Br)o1
• InChI: InChI=1S/C25H26BrNO4/c1-5-30-24(29)21-14(2)27-17-12-25(3,4)13-18(28)22(17)23(21)20-11-10-19(31-20)15-8-6-7-9-16(15)26/h6-11,23,27H,5,12-13H2,1-4H3/t23-/m0/s1
• InChIKey: KETPVHSKOQBTHJ-QHCPKHFHSA-N
• XLogP: 5.88
• TPSA: 68.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.39
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-[5-(2-bromophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The IUPAC name of ethyl (4R)-4-[5-(2-bromophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 92842848) is ethyl (4R)-4-[5-(2-bromophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

What is the SMILES notation for ethyl (4R)-4-[5-(2-bromophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The canonical SMILES for ethyl (4R)-4-[5-(2-bromophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccccc2Br)o1.

What is the InChIKey of ethyl (4R)-4-[5-(2-bromophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The InChIKey is KETPVHSKOQBTHJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26BrNO4/c1-5-30-24(29)21-14(2)27-17-12-25(3,4)13-18(28)22(17)23(21)20-11-10-19(31-20)15-8-6-7-9-16(15)26/h6-11,23,27H,5,12-13H2,1-4H3/t23-/m0/s1.

What are the key properties of ethyl (4R)-4-[5-(2-bromophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

ethyl (4R)-4-[5-(2-bromophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 484.39 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-4-[5-(2-bromophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 92842848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).