propyl 4-[[9-[(3,4-dimethoxyphenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate

C31H28F3NO8 — CID 95397308

About propyl 4-[[9-[(3,4-dimethoxyphenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate

propyl 4-[[9-[(3,4-dimethoxyphenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate (PubChem CID 95397308) has the molecular formula C31H28F3NO8 and a molecular weight of 599.56 g/mol. Its IUPAC name is propyl 4-[[9-[(3,4-dimethoxyphenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate.

Molecular Properties

• Compound Name: propyl 4-[[9-[(3,4-dimethoxyphenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
• PubChem CID: 95397308
• Molecular Formula: C31H28F3NO8
• Molecular Weight: 599.56 g/mol
• Exact Mass: 599.18
• IUPAC Name: propyl 4-[[9-[(3,4-dimethoxyphenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
• SMILES: CCCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3c4c(ccc3c2=O)OCN(Cc2ccc(OC)c(OC)c2)C4)cc1
• InChI: InChI=1S/C31H28F3NO8/c1-4-13-40-30(37)19-6-8-20(9-7-19)42-28-26(36)21-10-12-23-22(27(21)43-29(28)31(32,33)34)16-35(17-41-23)15-18-5-11-24(38-2)25(14-18)39-3/h5-12,14H,4,13,15-17H2,1-3H3
• InChIKey: HQSLCBDCKXEEPI-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 96.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.56
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[9-[(3,4-dimethoxyphenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate?

The IUPAC name of propyl 4-[[9-[(3,4-dimethoxyphenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate (CID 95397308) is propyl 4-[[9-[(3,4-dimethoxyphenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate.

What is the SMILES notation for propyl 4-[[9-[(3,4-dimethoxyphenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate?

The canonical SMILES for propyl 4-[[9-[(3,4-dimethoxyphenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate is CCCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3c4c(ccc3c2=O)OCN(Cc2ccc(OC)c(OC)c2)C4)cc1.

What is the InChIKey of propyl 4-[[9-[(3,4-dimethoxyphenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate?

The InChIKey is HQSLCBDCKXEEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3NO8/c1-4-13-40-30(37)19-6-8-20(9-7-19)42-28-26(36)21-10-12-23-22(27(21)43-29(28)31(32,33)34)16-35(17-41-23)15-18-5-11-24(38-2)25(14-18)39-3/h5-12,14H,4,13,15-17H2,1-3H3.

What are the key properties of propyl 4-[[9-[(3,4-dimethoxyphenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate?

propyl 4-[[9-[(3,4-dimethoxyphenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate has a molecular weight of 599.56 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 4-[[9-[(3,4-dimethoxyphenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate is sourced from PubChem (CID 95397308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).