3-[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]phenyl]propanoic acid

C27H24F3NO3S — CID 10028897

About 3-[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]phenyl]propanoic acid

3-[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]phenyl]propanoic acid (PubChem CID 10028897) has the molecular formula C27H24F3NO3S and a molecular weight of 499.55 g/mol. Its IUPAC name is 3-[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]phenyl]propanoic acid
• PubChem CID: 10028897
• Molecular Formula: C27H24F3NO3S
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.14
• IUPAC Name: 3-[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]phenyl]propanoic acid
• SMILES: Cc1cc(SC(C)(C)c2cccc3nc(-c4ccc(C(F)(F)F)cc4)oc23)ccc1CCC(=O)O
• InChI: InChI=1S/C27H24F3NO3S/c1-16-15-20(13-9-17(16)10-14-23(32)33)35-26(2,3)21-5-4-6-22-24(21)34-25(31-22)18-7-11-19(12-8-18)27(28,29)30/h4-9,11-13,15H,10,14H2,1-3H3,(H,32,33)
• InChIKey: KUKAKYLGOBVQAD-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 63.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]phenyl]propanoic acid?

The IUPAC name of 3-[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]phenyl]propanoic acid (CID 10028897) is 3-[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]phenyl]propanoic acid?

The canonical SMILES for 3-[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]phenyl]propanoic acid is Cc1cc(SC(C)(C)c2cccc3nc(-c4ccc(C(F)(F)F)cc4)oc23)ccc1CCC(=O)O.

What is the InChIKey of 3-[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]phenyl]propanoic acid?

The InChIKey is KUKAKYLGOBVQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO3S/c1-16-15-20(13-9-17(16)10-14-23(32)33)35-26(2,3)21-5-4-6-22-24(21)34-25(31-22)18-7-11-19(12-8-18)27(28,29)30/h4-9,11-13,15H,10,14H2,1-3H3,(H,32,33).

What are the key properties of 3-[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]phenyl]propanoic acid?

3-[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]phenyl]propanoic acid has a molecular weight of 499.55 g/mol, XLogP of 7.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]phenyl]propanoic acid is sourced from PubChem (CID 10028897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).