ethyl 1-[[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate

C27H28F3NO7 — CID 110275930

About ethyl 1-[[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate

ethyl 1-[[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate (PubChem CID 110275930) has the molecular formula C27H28F3NO7 and a molecular weight of 535.52 g/mol. Its IUPAC name is ethyl 1-[[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate
• PubChem CID: 110275930
• Molecular Formula: C27H28F3NO7
• Molecular Weight: 535.52 g/mol
• Exact Mass: 535.18
• IUPAC Name: ethyl 1-[[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(Cc2c(O)ccc3c(=O)c(-c4ccc(OC)c(OC)c4)c(C(F)(F)F)oc23)C1
• InChI: InChI=1S/C27H28F3NO7/c1-4-37-26(34)16-6-5-11-31(13-16)14-18-19(32)9-8-17-23(33)22(25(27(28,29)30)38-24(17)18)15-7-10-20(35-2)21(12-15)36-3/h7-10,12,16,32H,4-6,11,13-14H2,1-3H3
• InChIKey: XUJOLPMAZYROKW-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 98.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.52
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate (CID 110275930) is ethyl 1-[[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2c(O)ccc3c(=O)c(-c4ccc(OC)c(OC)c4)c(C(F)(F)F)oc23)C1.

What is the InChIKey of ethyl 1-[[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate?

The InChIKey is XUJOLPMAZYROKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO7/c1-4-37-26(34)16-6-5-11-31(13-16)14-18-19(32)9-8-17-23(33)22(25(27(28,29)30)38-24(17)18)15-7-10-20(35-2)21(12-15)36-3/h7-10,12,16,32H,4-6,11,13-14H2,1-3H3.

What are the key properties of ethyl 1-[[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate?

ethyl 1-[[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate has a molecular weight of 535.52 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 110275930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).