3-(2-chlorophenoxy)-8-[[(2R)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one

C24H23ClF3NO4 — CID 7172266

About 3-(2-chlorophenoxy)-8-[[(2R)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one

3-(2-chlorophenoxy)-8-[[(2R)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one (PubChem CID 7172266) has the molecular formula C24H23ClF3NO4 and a molecular weight of 481.90 g/mol. Its IUPAC name is 3-(2-chlorophenoxy)-8-[[(2R)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

• Compound Name: 3-(2-chlorophenoxy)-8-[[(2R)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
• PubChem CID: 7172266
• Molecular Formula: C24H23ClF3NO4
• Molecular Weight: 481.90 g/mol
• Exact Mass: 481.13
• IUPAC Name: 3-(2-chlorophenoxy)-8-[[(2R)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
• SMILES: CC[C@@H]1CCCCN1Cc1c(O)ccc2c(=O)c(Oc3ccccc3Cl)c(C(F)(F)F)oc12
• InChI: InChI=1S/C24H23ClF3NO4/c1-2-14-7-5-6-12-29(14)13-16-18(30)11-10-15-20(31)22(23(24(26,27)28)33-21(15)16)32-19-9-4-3-8-17(19)25/h3-4,8-11,14,30H,2,5-7,12-13H2,1H3/t14-/m1/s1
• InChIKey: LTTJJPZWSGWROU-CQSZACIVSA-N
• XLogP: 6.73
• TPSA: 62.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.90
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(2-chlorophenoxy)-8-[[(2R)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one (CID 7172266) is 3-(2-chlorophenoxy)-8-[[(2R)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one.

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

The canonical SMILES for 3-(2-chlorophenoxy)-8-[[(2R)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one is CC[C@@H]1CCCCN1Cc1c(O)ccc2c(=O)c(Oc3ccccc3Cl)c(C(F)(F)F)oc12.

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

The InChIKey is LTTJJPZWSGWROU-CQSZACIVSA-N. The full InChI is InChI=1S/C24H23ClF3NO4/c1-2-14-7-5-6-12-29(14)13-16-18(30)11-10-15-20(31)22(23(24(26,27)28)33-21(15)16)32-19-9-4-3-8-17(19)25/h3-4,8-11,14,30H,2,5-7,12-13H2,1H3/t14-/m1/s1.

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

3-(2-chlorophenoxy)-8-[[(2R)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one has a molecular weight of 481.90 g/mol, XLogP of 6.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenoxy)-8-[[(2R)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 7172266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).