1-[3-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propyl]pyrrolidin-2-one

C23H27BrClFN2O3 — CID 66533628

About 1-[3-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propyl]pyrrolidin-2-one

1-[3-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propyl]pyrrolidin-2-one (PubChem CID 66533628) has the molecular formula C23H27BrClFN2O3 and a molecular weight of 513.84 g/mol. Its IUPAC name is 1-[3-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propyl]pyrrolidin-2-one
• PubChem CID: 66533628
• Molecular Formula: C23H27BrClFN2O3
• Molecular Weight: 513.84 g/mol
• Exact Mass: 512.09
• IUPAC Name: 1-[3-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propyl]pyrrolidin-2-one
• SMILES: CCOc1cc(CNCCCN2CCCC2=O)c(Br)cc1OCc1c(F)cccc1Cl
• InChI: InChI=1S/C23H27BrClFN2O3/c1-2-30-21-12-16(14-27-9-5-11-28-10-4-8-23(28)29)18(24)13-22(21)31-15-17-19(25)6-3-7-20(17)26/h3,6-7,12-13,27H,2,4-5,8-11,14-15H2,1H3
• InChIKey: SJFVULJLYPVTGJ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.84
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propyl]pyrrolidin-2-one?

The IUPAC name of 1-[3-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propyl]pyrrolidin-2-one (CID 66533628) is 1-[3-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[3-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propyl]pyrrolidin-2-one?

The canonical SMILES for 1-[3-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propyl]pyrrolidin-2-one is CCOc1cc(CNCCCN2CCCC2=O)c(Br)cc1OCc1c(F)cccc1Cl.

What is the InChIKey of 1-[3-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propyl]pyrrolidin-2-one?

The InChIKey is SJFVULJLYPVTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrClFN2O3/c1-2-30-21-12-16(14-27-9-5-11-28-10-4-8-23(28)29)18(24)13-22(21)31-15-17-19(25)6-3-7-20(17)26/h3,6-7,12-13,27H,2,4-5,8-11,14-15H2,1H3.

What are the key properties of 1-[3-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propyl]pyrrolidin-2-one?

1-[3-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propyl]pyrrolidin-2-one has a molecular weight of 513.84 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 66533628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).