1-fluorobutyl 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)-2-methylpropanoate

C32H32BrFN2O4 — CID 146368470

About 1-fluorobutyl 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)-2-methylpropanoate

1-fluorobutyl 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)-2-methylpropanoate (PubChem CID 146368470) has the molecular formula C32H32BrFN2O4 and a molecular weight of 607.52 g/mol. Its IUPAC name is 1-fluorobutyl 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)-2-methylpropanoate.

Molecular Properties

• Compound Name: 1-fluorobutyl 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)-2-methylpropanoate
• PubChem CID: 146368470
• Molecular Formula: C32H32BrFN2O4
• Molecular Weight: 607.52 g/mol
• Exact Mass: 606.15
• IUPAC Name: 1-fluorobutyl 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)-2-methylpropanoate
• SMILES: CCCC(F)OC(=O)C(C)(CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12)c1ccccc1OC
• InChI: InChI=1S/C32H32BrFN2O4/c1-5-11-27(34)40-31(38)32(3,24-14-9-10-15-26(24)39-4)19-35-30(37)28-20(2)29(21-12-7-6-8-13-21)36-25-17-16-22(33)18-23(25)28/h6-10,12-18,27H,5,11,19H2,1-4H3,(H,35,37)
• InChIKey: MVWFTZVHASHALB-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.52
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-fluorobutyl 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)-2-methylpropanoate?

The IUPAC name of 1-fluorobutyl 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)-2-methylpropanoate (CID 146368470) is 1-fluorobutyl 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)-2-methylpropanoate.

What is the SMILES notation for 1-fluorobutyl 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)-2-methylpropanoate?

The canonical SMILES for 1-fluorobutyl 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)-2-methylpropanoate is CCCC(F)OC(=O)C(C)(CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12)c1ccccc1OC.

What is the InChIKey of 1-fluorobutyl 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)-2-methylpropanoate?

The InChIKey is MVWFTZVHASHALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32BrFN2O4/c1-5-11-27(34)40-31(38)32(3,24-14-9-10-15-26(24)39-4)19-35-30(37)28-20(2)29(21-12-7-6-8-13-21)36-25-17-16-22(33)18-23(25)28/h6-10,12-18,27H,5,11,19H2,1-4H3,(H,35,37).

What are the key properties of 1-fluorobutyl 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)-2-methylpropanoate?

1-fluorobutyl 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)-2-methylpropanoate has a molecular weight of 607.52 g/mol, XLogP of 7.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluorobutyl 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)-2-methylpropanoate is sourced from PubChem (CID 146368470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).