7-hydroxy-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one

C27H25F3NO4+ — CID 7109524

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

7-hydroxy-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one (PubChem CID 7109524) has the molecular formula C27H25F3NO4+ and a molecular weight of 484.49 g/mol. Its IUPAC name is 7-hydroxy-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

• Compound Name: 7-hydroxy-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one
• PubChem CID: 7109524
• Molecular Formula: C27H25F3NO4+
• Molecular Weight: 484.49 g/mol
• Exact Mass: 484.17
• IUPAC Name: 7-hydroxy-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one
• SMILES: C[C@@H]1CCC[NH+](Cc2c(O)ccc3c(=O)c(Oc4ccc5ccccc5c4)c(C(F)(F)F)oc23)C1
• InChI: InChI=1S/C27H24F3NO4/c1-16-5-4-12-31(14-16)15-21-22(32)11-10-20-23(33)25(26(27(28,29)30)35-24(20)21)34-19-9-8-17-6-2-3-7-18(17)13-19/h2-3,6-11,13,16,32H,4-5,12,14-15H2,1H3/p+1/t16-/m1/s1
• InChIKey: JRPXNIDXGJKPNC-MRXNPFEDSA-O
• XLogP: 5.28
• TPSA: 64.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.49
LogP ≤ 5	5.28
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 7-hydroxy-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one?

The IUPAC name of 7-hydroxy-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one (CID 7109524) is 7-hydroxy-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one.

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

The canonical SMILES for 7-hydroxy-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one is C[C@@H]1CCC[NH+](Cc2c(O)ccc3c(=O)c(Oc4ccc5ccccc5c4)c(C(F)(F)F)oc23)C1.

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

The InChIKey is JRPXNIDXGJKPNC-MRXNPFEDSA-O. The full InChI is InChI=1S/C27H24F3NO4/c1-16-5-4-12-31(14-16)15-21-22(32)11-10-20-23(33)25(26(27(28,29)30)35-24(20)21)34-19-9-8-17-6-2-3-7-18(17)13-19/h2-3,6-11,13,16,32H,4-5,12,14-15H2,1H3/p+1/t16-/m1/s1.

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

7-hydroxy-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one has a molecular weight of 484.49 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-hydroxy-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 7109524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).