9-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenoxy)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one

C29H26F3NO7 — CID 95397210

About 9-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenoxy)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one

9-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenoxy)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one (PubChem CID 95397210) has the molecular formula C29H26F3NO7 and a molecular weight of 557.52 g/mol. Its IUPAC name is 9-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenoxy)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one.

Molecular Properties

• Compound Name: 9-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenoxy)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
• PubChem CID: 95397210
• Molecular Formula: C29H26F3NO7
• Molecular Weight: 557.52 g/mol
• Exact Mass: 557.17
• IUPAC Name: 9-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenoxy)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
• SMILES: COc1cccc(Oc2c(C(F)(F)F)oc3c4c(ccc3c2=O)OCN(CCc2ccc(OC)c(OC)c2)C4)c1
• InChI: InChI=1S/C29H26F3NO7/c1-35-18-5-4-6-19(14-18)39-27-25(34)20-8-10-22-21(26(20)40-28(27)29(30,31)32)15-33(16-38-22)12-11-17-7-9-23(36-2)24(13-17)37-3/h4-10,13-14H,11-12,15-16H2,1-3H3
• InChIKey: IFSVUTKQRAJBML-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 79.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.52
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenoxy)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?

The IUPAC name of 9-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenoxy)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one (CID 95397210) is 9-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenoxy)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one.

What is the SMILES notation for 9-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenoxy)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?

The canonical SMILES for 9-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenoxy)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one is COc1cccc(Oc2c(C(F)(F)F)oc3c4c(ccc3c2=O)OCN(CCc2ccc(OC)c(OC)c2)C4)c1.

What is the InChIKey of 9-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenoxy)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?

The InChIKey is IFSVUTKQRAJBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3NO7/c1-35-18-5-4-6-19(14-18)39-27-25(34)20-8-10-22-21(26(20)40-28(27)29(30,31)32)15-33(16-38-22)12-11-17-7-9-23(36-2)24(13-17)37-3/h4-10,13-14H,11-12,15-16H2,1-3H3.

What are the key properties of 9-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenoxy)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?

9-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenoxy)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one has a molecular weight of 557.52 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenoxy)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one is sourced from PubChem (CID 95397210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).