3-[2-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-3-oxo-1,2-benzoxazol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid

C21H19F6NO5 — CID 162548737

About 3-[2-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-3-oxo-1,2-benzoxazol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid

3-[2-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-3-oxo-1,2-benzoxazol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid (PubChem CID 162548737) has the molecular formula C21H19F6NO5 and a molecular weight of 479.37 g/mol. Its IUPAC name is 3-[2-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-3-oxo-1,2-benzoxazol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-3-oxo-1,2-benzoxazol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid
• PubChem CID: 162548737
• Molecular Formula: C21H19F6NO5
• Molecular Weight: 479.37 g/mol
• Exact Mass: 479.12
• IUPAC Name: 3-[2-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-3-oxo-1,2-benzoxazol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid
• SMILES: CC1CC(C(F)(F)F)=CC=C1Cn1oc2ccc(CC(OCC(F)(F)F)C(=O)O)cc2c1=O
• InChI: InChI=1S/C21H19F6NO5/c1-11-6-14(21(25,26)27)4-3-13(11)9-28-18(29)15-7-12(2-5-16(15)33-28)8-17(19(30)31)32-10-20(22,23)24/h2-5,7,11,17H,6,8-10H2,1H3,(H,30,31)
• InChIKey: BZPZYNQMZYADNM-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.37
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-3-oxo-1,2-benzoxazol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid?

The IUPAC name of 3-[2-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-3-oxo-1,2-benzoxazol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid (CID 162548737) is 3-[2-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-3-oxo-1,2-benzoxazol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid.

What is the SMILES notation for 3-[2-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-3-oxo-1,2-benzoxazol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid?

The canonical SMILES for 3-[2-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-3-oxo-1,2-benzoxazol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid is CC1CC(C(F)(F)F)=CC=C1Cn1oc2ccc(CC(OCC(F)(F)F)C(=O)O)cc2c1=O.

What is the InChIKey of 3-[2-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-3-oxo-1,2-benzoxazol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid?

The InChIKey is BZPZYNQMZYADNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6NO5/c1-11-6-14(21(25,26)27)4-3-13(11)9-28-18(29)15-7-12(2-5-16(15)33-28)8-17(19(30)31)32-10-20(22,23)24/h2-5,7,11,17H,6,8-10H2,1H3,(H,30,31).

What are the key properties of 3-[2-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-3-oxo-1,2-benzoxazol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid?

3-[2-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-3-oxo-1,2-benzoxazol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid has a molecular weight of 479.37 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-3-oxo-1,2-benzoxazol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid is sourced from PubChem (CID 162548737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).