[3-(4-chlorophenoxy)-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate

C31H28ClF3NO6+ — CID 7905399

About [3-(4-chlorophenoxy)-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate

[3-(4-chlorophenoxy)-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate (PubChem CID 7905399) has the molecular formula C31H28ClF3NO6+ and a molecular weight of 603.01 g/mol. Its IUPAC name is [3-(4-chlorophenoxy)-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [3-(4-chlorophenoxy)-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate
• PubChem CID: 7905399
• Molecular Formula: C31H28ClF3NO6+
• Molecular Weight: 603.01 g/mol
• Exact Mass: 602.16
• IUPAC Name: [3-(4-chlorophenoxy)-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(Cl)cc4)c(C(F)(F)F)oc3c2C[NH+]2CCC(C)CC2)cc1
• InChI: InChI=1S/C31H27ClF3NO6/c1-18-13-15-36(16-14-18)17-24-25(41-30(38)19-3-7-21(39-2)8-4-19)12-11-23-26(37)28(29(31(33,34)35)42-27(23)24)40-22-9-5-20(32)6-10-22/h3-12,18H,13-17H2,1-2H3/p+1
• InChIKey: KTHMQYYOALDUJS-UHFFFAOYSA-O
• XLogP: 6.30
• TPSA: 79.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.01
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenoxy)-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate?

The IUPAC name of [3-(4-chlorophenoxy)-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate (CID 7905399) is [3-(4-chlorophenoxy)-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate.

What is the SMILES notation for [3-(4-chlorophenoxy)-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate?

The canonical SMILES for [3-(4-chlorophenoxy)-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(Cl)cc4)c(C(F)(F)F)oc3c2C[NH+]2CCC(C)CC2)cc1.

What is the InChIKey of [3-(4-chlorophenoxy)-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate?

The InChIKey is KTHMQYYOALDUJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H27ClF3NO6/c1-18-13-15-36(16-14-18)17-24-25(41-30(38)19-3-7-21(39-2)8-4-19)12-11-23-26(37)28(29(31(33,34)35)42-27(23)24)40-22-9-5-20(32)6-10-22/h3-12,18H,13-17H2,1-2H3/p+1.

What are the key properties of [3-(4-chlorophenoxy)-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate?

[3-(4-chlorophenoxy)-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate has a molecular weight of 603.01 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-chlorophenoxy)-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate is sourced from PubChem (CID 7905399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).