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

C27H21F3N2O6 — CID 10029826

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

(2R)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid (PubChem CID 10029826) has the molecular formula C27H21F3N2O6 and a molecular weight of 526.47 g/mol. Its IUPAC name is (2R)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid
• PubChem CID: 10029826
• Molecular Formula: C27H21F3N2O6
• Molecular Weight: 526.47 g/mol
• Exact Mass: 526.14
• IUPAC Name: (2R)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid
• SMILES: COc1ccc2c(-c3c(C)n(-c4cccc(O[C@H](C)C(=O)O)c4)c4cc(OC(F)(F)F)ccc34)noc2c1
• InChI: InChI=1S/C27H21F3N2O6/c1-14-24(25-21-10-7-17(35-3)13-23(21)38-31-25)20-9-8-19(37-27(28,29)30)12-22(20)32(14)16-5-4-6-18(11-16)36-15(2)26(33)34/h4-13,15H,1-3H3,(H,33,34)/t15-/m1/s1
• InChIKey: KYHLIMIXXKOQSE-OAHLLOKOSA-N
• XLogP: 6.51
• TPSA: 95.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.47
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid (CID 10029826) is (2R)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid.

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

The canonical SMILES for (2R)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid is COc1ccc2c(-c3c(C)n(-c4cccc(O[C@H](C)C(=O)O)c4)c4cc(OC(F)(F)F)ccc34)noc2c1.

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

The InChIKey is KYHLIMIXXKOQSE-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H21F3N2O6/c1-14-24(25-21-10-7-17(35-3)13-23(21)38-31-25)20-9-8-19(37-27(28,29)30)12-22(20)32(14)16-5-4-6-18(11-16)36-15(2)26(33)34/h4-13,15H,1-3H3,(H,33,34)/t15-/m1/s1.

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

(2R)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid has a molecular weight of 526.47 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid is sourced from PubChem (CID 10029826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).