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

C24H24ClF3NO3+ — CID 7897488

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

3-(2-chlorophenyl)-8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one (PubChem CID 7897488) has the molecular formula C24H24ClF3NO3+ and a molecular weight of 466.91 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
• PubChem CID: 7897488
• Molecular Formula: C24H24ClF3NO3+
• Molecular Weight: 466.91 g/mol
• Exact Mass: 466.14
• IUPAC Name: 3-(2-chlorophenyl)-8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
• SMILES: CC[C@H]1CCCC[NH+]1Cc1c(O)ccc2c(=O)c(-c3ccccc3Cl)c(C(F)(F)F)oc12
• InChI: InChI=1S/C24H23ClF3NO3/c1-2-14-7-5-6-12-29(14)13-17-19(30)11-10-16-21(31)20(15-8-3-4-9-18(15)25)23(24(26,27)28)32-22(16)17/h3-4,8-11,14,30H,2,5-7,12-13H2,1H3/p+1/t14-/m0/s1
• InChIKey: DQHDGEURVWNDAG-AWEZNQCLSA-O
• XLogP: 5.19
• TPSA: 54.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.91
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(2-chlorophenyl)-8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one (CID 7897488) is 3-(2-chlorophenyl)-8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one.

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

The canonical SMILES for 3-(2-chlorophenyl)-8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one is CC[C@H]1CCCC[NH+]1Cc1c(O)ccc2c(=O)c(-c3ccccc3Cl)c(C(F)(F)F)oc12.

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

The InChIKey is DQHDGEURVWNDAG-AWEZNQCLSA-O. The full InChI is InChI=1S/C24H23ClF3NO3/c1-2-14-7-5-6-12-29(14)13-17-19(30)11-10-16-21(31)20(15-8-3-4-9-18(15)25)23(24(26,27)28)32-22(16)17/h3-4,8-11,14,30H,2,5-7,12-13H2,1H3/p+1/t14-/m0/s1.

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

3-(2-chlorophenyl)-8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one has a molecular weight of 466.91 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 7897488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).