2-[8-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate

C26H17BrClF3N4O5 — CID 134146163

About 2-[8-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate

2-[8-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate (PubChem CID 134146163) has the molecular formula C26H17BrClF3N4O5 and a molecular weight of 637.80 g/mol. Its IUPAC name is 2-[8-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate.

Molecular Properties

• Compound Name: 2-[8-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate
• PubChem CID: 134146163
• Molecular Formula: C26H17BrClF3N4O5
• Molecular Weight: 637.80 g/mol
• Exact Mass: 636.00
• IUPAC Name: 2-[8-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate
• SMILES: O=C(CBr)OCCn1c(=O)oc2cc3ncnc(Nc4ccc(Oc5cccc(C(F)(F)F)c5)c(Cl)c4)c3cc21
• InChI: InChI=1S/C26H17BrClF3N4O5/c27-12-23(36)38-7-6-35-20-10-17-19(11-22(20)40-25(35)37)32-13-33-24(17)34-15-4-5-21(18(28)9-15)39-16-3-1-2-14(8-16)26(29,30)31/h1-5,8-11,13H,6-7,12H2,(H,32,33,34)
• InChIKey: VCFABRFLWPSRSF-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 108.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.80
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[8-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate?

The IUPAC name of 2-[8-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate (CID 134146163) is 2-[8-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate.

What is the SMILES notation for 2-[8-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate?

The canonical SMILES for 2-[8-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate is O=C(CBr)OCCn1c(=O)oc2cc3ncnc(Nc4ccc(Oc5cccc(C(F)(F)F)c5)c(Cl)c4)c3cc21.

What is the InChIKey of 2-[8-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate?

The InChIKey is VCFABRFLWPSRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrClF3N4O5/c27-12-23(36)38-7-6-35-20-10-17-19(11-22(20)40-25(35)37)32-13-33-24(17)34-15-4-5-21(18(28)9-15)39-16-3-1-2-14(8-16)26(29,30)31/h1-5,8-11,13H,6-7,12H2,(H,32,33,34).

What are the key properties of 2-[8-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate?

2-[8-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate has a molecular weight of 637.80 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate is sourced from PubChem (CID 134146163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).