methyl 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-4-methylpentanoate

C37H36F3N3O7 — CID 175080209

About methyl 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-4-methylpentanoate

methyl 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-4-methylpentanoate (PubChem CID 175080209) has the molecular formula C37H36F3N3O7 and a molecular weight of 691.70 g/mol. Its IUPAC name is methyl 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-4-methylpentanoate
• PubChem CID: 175080209
• Molecular Formula: C37H36F3N3O7
• Molecular Weight: 691.70 g/mol
• Exact Mass: 691.25
• IUPAC Name: methyl 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-4-methylpentanoate
• SMILES: COC(=O)C(CC(C)C)NCc1ccc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C(F)(F)F)cc1OCc1ccc2nonc2c1
• InChI: InChI=1S/C37H36F3N3O7/c1-22(2)15-31(36(44)45-3)41-19-25-8-10-27(18-33(25)49-20-23-7-11-29-30(16-23)43-50-42-29)48-21-26-5-4-6-28(35(26)37(38,39)40)24-9-12-32-34(17-24)47-14-13-46-32/h4-12,16-18,22,31,41H,13-15,19-21H2,1-3H3
• InChIKey: ZHCXAALSNSMQGX-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 114.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.70
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-4-methylpentanoate?

The IUPAC name of methyl 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-4-methylpentanoate (CID 175080209) is methyl 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-4-methylpentanoate.

What is the SMILES notation for methyl 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-4-methylpentanoate?

The canonical SMILES for methyl 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NCc1ccc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C(F)(F)F)cc1OCc1ccc2nonc2c1.

What is the InChIKey of methyl 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-4-methylpentanoate?

The InChIKey is ZHCXAALSNSMQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F3N3O7/c1-22(2)15-31(36(44)45-3)41-19-25-8-10-27(18-33(25)49-20-23-7-11-29-30(16-23)43-50-42-29)48-21-26-5-4-6-28(35(26)37(38,39)40)24-9-12-32-34(17-24)47-14-13-46-32/h4-12,16-18,22,31,41H,13-15,19-21H2,1-3H3.

What are the key properties of methyl 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-4-methylpentanoate?

methyl 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-4-methylpentanoate has a molecular weight of 691.70 g/mol, XLogP of 7.52, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-4-methylpentanoate is sourced from PubChem (CID 175080209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).