5-fluoro-7-[[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromene-3-carbaldehyde

C21H15F7O4 — CID 58438920

About 5-fluoro-7-[[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromene-3-carbaldehyde

5-fluoro-7-[[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromene-3-carbaldehyde (PubChem CID 58438920) has the molecular formula C21H15F7O4 and a molecular weight of 464.33 g/mol. Its IUPAC name is 5-fluoro-7-[[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromene-3-carbaldehyde.

Molecular Properties

• Compound Name: 5-fluoro-7-[[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromene-3-carbaldehyde
• PubChem CID: 58438920
• Molecular Formula: C21H15F7O4
• Molecular Weight: 464.33 g/mol
• Exact Mass: 464.09
• IUPAC Name: 5-fluoro-7-[[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromene-3-carbaldehyde
• SMILES: C[C@H](Oc1ccc(COc2cc(F)c3c(c2)OCC(C=O)=C3)cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C21H15F7O4/c1-11(20(23,24)25)32-18-3-2-12(5-16(18)21(26,27)28)9-30-14-6-17(22)15-4-13(8-29)10-31-19(15)7-14/h2-8,11H,9-10H2,1H3/t11-/m0/s1
• InChIKey: JDTNIWKSNWRVBL-NSHDSACASA-N
• XLogP: 5.73
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.33
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-[[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromene-3-carbaldehyde?

The IUPAC name of 5-fluoro-7-[[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromene-3-carbaldehyde (CID 58438920) is 5-fluoro-7-[[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromene-3-carbaldehyde.

What is the SMILES notation for 5-fluoro-7-[[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromene-3-carbaldehyde?

The canonical SMILES for 5-fluoro-7-[[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromene-3-carbaldehyde is C[C@H](Oc1ccc(COc2cc(F)c3c(c2)OCC(C=O)=C3)cc1C(F)(F)F)C(F)(F)F.

What is the InChIKey of 5-fluoro-7-[[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromene-3-carbaldehyde?

The InChIKey is JDTNIWKSNWRVBL-NSHDSACASA-N. The full InChI is InChI=1S/C21H15F7O4/c1-11(20(23,24)25)32-18-3-2-12(5-16(18)21(26,27)28)9-30-14-6-17(22)15-4-13(8-29)10-31-19(15)7-14/h2-8,11H,9-10H2,1H3/t11-/m0/s1.

What are the key properties of 5-fluoro-7-[[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromene-3-carbaldehyde?

5-fluoro-7-[[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromene-3-carbaldehyde has a molecular weight of 464.33 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-7-[[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromene-3-carbaldehyde is sourced from PubChem (CID 58438920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).