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

C25H27ClF3NO3 — CID 51064376

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

3-(3-chlorophenyl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one;methane (PubChem CID 51064376) has the molecular formula C25H27ClF3NO3 and a molecular weight of 481.94 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one;methane.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one;methane
• PubChem CID: 51064376
• Molecular Formula: C25H27ClF3NO3
• Molecular Weight: 481.94 g/mol
• Exact Mass: 481.16
• IUPAC Name: 3-(3-chlorophenyl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one;methane
• SMILES: C.CCC1CCCCN1Cc1c(O)ccc2c(=O)c(-c3cccc(Cl)c3)c(C(F)(F)F)oc12
• InChI: InChI=1S/C24H23ClF3NO3.CH4/c1-2-16-8-3-4-11-29(16)13-18-19(30)10-9-17-21(31)20(14-6-5-7-15(25)12-14)23(24(26,27)28)32-22(17)18;/h5-7,9-10,12,16,30H,2-4,8,11,13H2,1H3;1H4
• InChIKey: GWRZTGNCFCDBTJ-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 53.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.94
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
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-(3-chlorophenyl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one;methane?

The IUPAC name of 3-(3-chlorophenyl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one;methane (CID 51064376) is 3-(3-chlorophenyl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one;methane.

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

The canonical SMILES for 3-(3-chlorophenyl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one;methane is C.CCC1CCCCN1Cc1c(O)ccc2c(=O)c(-c3cccc(Cl)c3)c(C(F)(F)F)oc12.

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

The InChIKey is GWRZTGNCFCDBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3NO3.CH4/c1-2-16-8-3-4-11-29(16)13-18-19(30)10-9-17-21(31)20(14-6-5-7-15(25)12-14)23(24(26,27)28)32-22(17)18;/h5-7,9-10,12,16,30H,2-4,8,11,13H2,1H3;1H4.

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

3-(3-chlorophenyl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one;methane has a molecular weight of 481.94 g/mol, XLogP of 7.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one;methane is sourced from PubChem (CID 51064376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).