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

C24H24BrNO5 — CID 4600356

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

ethyl 4-[5-[(2-bromophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 4600356) has the molecular formula C24H24BrNO5 and a molecular weight of 486.36 g/mol. Its IUPAC name is ethyl 4-[5-[(2-bromophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[5-[(2-bromophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 4600356
• Molecular Formula: C24H24BrNO5
• Molecular Weight: 486.36 g/mol
• Exact Mass: 485.08
• IUPAC Name: ethyl 4-[5-[(2-bromophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(COc2ccccc2Br)o1
• InChI: InChI=1S/C24H24BrNO5/c1-3-29-24(28)21-14(2)26-17-8-6-9-18(27)22(17)23(21)20-12-11-15(31-20)13-30-19-10-5-4-7-16(19)25/h4-5,7,10-12,23,26H,3,6,8-9,13H2,1-2H3
• InChIKey: IPFOVZVHOYGXCN-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 77.77 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	486.36
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[5-[(2-bromophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 4600356) is ethyl 4-[5-[(2-bromophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for ethyl 4-[5-[(2-bromophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(COc2ccccc2Br)o1.

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

The InChIKey is IPFOVZVHOYGXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrNO5/c1-3-29-24(28)21-14(2)26-17-8-6-9-18(27)22(17)23(21)20-12-11-15(31-20)13-30-19-10-5-4-7-16(19)25/h4-5,7,10-12,23,26H,3,6,8-9,13H2,1-2H3.

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

ethyl 4-[5-[(2-bromophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 486.36 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[(2-bromophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 4600356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).