ethyl 2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate

C20H21BrFNO2 — CID 67441427

About ethyl 2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate

ethyl 2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate (PubChem CID 67441427) has the molecular formula C20H21BrFNO2 and a molecular weight of 406.30 g/mol. Its IUPAC name is ethyl 2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
• PubChem CID: 67441427
• Molecular Formula: C20H21BrFNO2
• Molecular Weight: 406.30 g/mol
• Exact Mass: 405.07
• IUPAC Name: ethyl 2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
• SMILES: CCOC(=O)c1ccc2c(c1)CC(C)(C)C(c1ccc(F)c(Br)c1)N2
• InChI: InChI=1S/C20H21BrFNO2/c1-4-25-19(24)13-6-8-17-14(9-13)11-20(2,3)18(23-17)12-5-7-16(22)15(21)10-12/h5-10,18,23H,4,11H2,1-3H3
• InChIKey: QUZRPFGSVDDWJV-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.30
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate?

The IUPAC name of ethyl 2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate (CID 67441427) is ethyl 2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate.

What is the SMILES notation for ethyl 2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate?

The canonical SMILES for ethyl 2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate is CCOC(=O)c1ccc2c(c1)CC(C)(C)C(c1ccc(F)c(Br)c1)N2.

What is the InChIKey of ethyl 2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate?

The InChIKey is QUZRPFGSVDDWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFNO2/c1-4-25-19(24)13-6-8-17-14(9-13)11-20(2,3)18(23-17)12-5-7-16(22)15(21)10-12/h5-10,18,23H,4,11H2,1-3H3.

What are the key properties of ethyl 2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate?

ethyl 2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate has a molecular weight of 406.30 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate is sourced from PubChem (CID 67441427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).