tert-butyl 2-bromoacetate;tert-butyl 2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]acetate;5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-one

C40H37BrF6N2O10 — CID 158359184

About tert-butyl 2-bromoacetate;tert-butyl 2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]acetate;5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-one

tert-butyl 2-bromoacetate;tert-butyl 2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]acetate;5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-one (PubChem CID 158359184) has the molecular formula C40H37BrF6N2O10 and a molecular weight of 899.63 g/mol. Its IUPAC name is tert-butyl 2-bromoacetate;tert-butyl 2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]acetate;5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-one.

Molecular Properties

• Compound Name: tert-butyl 2-bromoacetate;tert-butyl 2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]acetate;5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-one
• PubChem CID: 158359184
• Molecular Formula: C40H37BrF6N2O10
• Molecular Weight: 899.63 g/mol
• Exact Mass: 898.15
• IUPAC Name: tert-butyl 2-bromoacetate;tert-butyl 2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]acetate;5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-one
• SMILES: CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.O=c1[nH]oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
• InChI: InChI=1S/C20H18F3NO5.C14H8F3NO3.C6H11BrO2/c1-19(2,3)28-17(25)11-26-18-15-10-13(6-9-16(15)29-24-18)12-4-7-14(8-5-12)27-20(21,22)23;15-14(16,17)20-10-4-1-8(2-5-10)9-3-6-12-11(7-9)13(19)18-21-12;1-6(2,3)9-5(8)4-7/h4-10H,11H2,1-3H3;1-7H,(H,18,19);4H2,1-3H3
• InChIKey: GTGIRYGXUPSXCI-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 152.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.63
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromoacetate;tert-butyl 2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]acetate;5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-one?

The IUPAC name of tert-butyl 2-bromoacetate;tert-butyl 2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]acetate;5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-one (CID 158359184) is tert-butyl 2-bromoacetate;tert-butyl 2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]acetate;5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-one.

What is the SMILES notation for tert-butyl 2-bromoacetate;tert-butyl 2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]acetate;5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-one?

The canonical SMILES for tert-butyl 2-bromoacetate;tert-butyl 2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]acetate;5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-one is CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.O=c1[nH]oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.

What is the InChIKey of tert-butyl 2-bromoacetate;tert-butyl 2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]acetate;5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-one?

The InChIKey is GTGIRYGXUPSXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO5.C14H8F3NO3.C6H11BrO2/c1-19(2,3)28-17(25)11-26-18-15-10-13(6-9-16(15)29-24-18)12-4-7-14(8-5-12)27-20(21,22)23;15-14(16,17)20-10-4-1-8(2-5-10)9-3-6-12-11(7-9)13(19)18-21-12;1-6(2,3)9-5(8)4-7/h4-10H,11H2,1-3H3;1-7H,(H,18,19);4H2,1-3H3.

What are the key properties of tert-butyl 2-bromoacetate;tert-butyl 2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]acetate;5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-one?

tert-butyl 2-bromoacetate;tert-butyl 2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]acetate;5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-one has a molecular weight of 899.63 g/mol, XLogP of 10.52, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-bromoacetate;tert-butyl 2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]acetate;5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-one is sourced from PubChem (CID 158359184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).