3-(2-bromophenoxy)-7-hydroxy-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one

C23H22BrF3NO4+ — CID 7896961

About 3-(2-bromophenoxy)-7-hydroxy-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one

3-(2-bromophenoxy)-7-hydroxy-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one (PubChem CID 7896961) has the molecular formula C23H22BrF3NO4+ and a molecular weight of 513.33 g/mol. Its IUPAC name is 3-(2-bromophenoxy)-7-hydroxy-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

• Compound Name: 3-(2-bromophenoxy)-7-hydroxy-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
• PubChem CID: 7896961
• Molecular Formula: C23H22BrF3NO4+
• Molecular Weight: 513.33 g/mol
• Exact Mass: 512.07
• IUPAC Name: 3-(2-bromophenoxy)-7-hydroxy-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
• SMILES: C[C@H]1CCCC[NH+]1Cc1c(O)ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc12
• InChI: InChI=1S/C23H21BrF3NO4/c1-13-6-4-5-11-28(13)12-15-17(29)10-9-14-19(30)21(22(23(25,26)27)32-20(14)15)31-18-8-3-2-7-16(18)24/h2-3,7-10,13,29H,4-6,11-12H2,1H3/p+1/t13-/m0/s1
• InChIKey: AMYVVRXJMVQHCS-ZDUSSCGKSA-O
• XLogP: 5.03
• TPSA: 64.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.33
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenoxy)-7-hydroxy-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one?

The IUPAC name of 3-(2-bromophenoxy)-7-hydroxy-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one (CID 7896961) is 3-(2-bromophenoxy)-7-hydroxy-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one.

What is the SMILES notation for 3-(2-bromophenoxy)-7-hydroxy-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one?

The canonical SMILES for 3-(2-bromophenoxy)-7-hydroxy-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one is C[C@H]1CCCC[NH+]1Cc1c(O)ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc12.

What is the InChIKey of 3-(2-bromophenoxy)-7-hydroxy-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one?

The InChIKey is AMYVVRXJMVQHCS-ZDUSSCGKSA-O. The full InChI is InChI=1S/C23H21BrF3NO4/c1-13-6-4-5-11-28(13)12-15-17(29)10-9-14-19(30)21(22(23(25,26)27)32-20(14)15)31-18-8-3-2-7-16(18)24/h2-3,7-10,13,29H,4-6,11-12H2,1H3/p+1/t13-/m0/s1.

What are the key properties of 3-(2-bromophenoxy)-7-hydroxy-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one?

3-(2-bromophenoxy)-7-hydroxy-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one has a molecular weight of 513.33 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-bromophenoxy)-7-hydroxy-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 7896961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).