(2R)-2-[3-[[3-(7-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate

C28H22F3N2O6- — CID 58818348

About (2R)-2-[3-[[3-(7-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate

(2R)-2-[3-[[3-(7-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate (PubChem CID 58818348) has the molecular formula C28H22F3N2O6- and a molecular weight of 539.49 g/mol. Its IUPAC name is (2R)-2-[3-[[3-(7-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: (2R)-2-[3-[[3-(7-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate
• PubChem CID: 58818348
• Molecular Formula: C28H22F3N2O6-
• Molecular Weight: 539.49 g/mol
• Exact Mass: 539.14
• IUPAC Name: (2R)-2-[3-[[3-(7-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate
• SMILES: COc1cccc2c(-c3c(C)n(Cc4cccc(O[C@H](C)C(=O)[O-])c4)c4cc(OC(F)(F)F)ccc34)noc12
• InChI: InChI=1S/C28H23F3N2O6/c1-15-24(25-21-8-5-9-23(36-3)26(21)39-32-25)20-11-10-19(38-28(29,30)31)13-22(20)33(15)14-17-6-4-7-18(12-17)37-16(2)27(34)35/h4-13,16H,14H2,1-3H3,(H,34,35)/p-1/t16-/m1/s1
• InChIKey: ZNDZOHXOTFYIGM-MRXNPFEDSA-M
• XLogP: 5.23
• TPSA: 98.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.49
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[3-(7-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate?

The IUPAC name of (2R)-2-[3-[[3-(7-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate (CID 58818348) is (2R)-2-[3-[[3-(7-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate.

What is the SMILES notation for (2R)-2-[3-[[3-(7-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate?

The canonical SMILES for (2R)-2-[3-[[3-(7-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate is COc1cccc2c(-c3c(C)n(Cc4cccc(O[C@H](C)C(=O)[O-])c4)c4cc(OC(F)(F)F)ccc34)noc12.

What is the InChIKey of (2R)-2-[3-[[3-(7-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate?

The InChIKey is ZNDZOHXOTFYIGM-MRXNPFEDSA-M. The full InChI is InChI=1S/C28H23F3N2O6/c1-15-24(25-21-8-5-9-23(36-3)26(21)39-32-25)20-11-10-19(38-28(29,30)31)13-22(20)33(15)14-17-6-4-7-18(12-17)37-16(2)27(34)35/h4-13,16H,14H2,1-3H3,(H,34,35)/p-1/t16-/m1/s1.

What are the key properties of (2R)-2-[3-[[3-(7-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate?

(2R)-2-[3-[[3-(7-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate has a molecular weight of 539.49 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[[3-(7-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate is sourced from PubChem (CID 58818348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).