ethyl (2S)-2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate

C27H20BrClF3N3O4 — CID 126289405

About ethyl (2S)-2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate

ethyl (2S)-2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate (PubChem CID 126289405) has the molecular formula C27H20BrClF3N3O4 and a molecular weight of 622.82 g/mol. Its IUPAC name is ethyl (2S)-2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate
• PubChem CID: 126289405
• Molecular Formula: C27H20BrClF3N3O4
• Molecular Weight: 622.82 g/mol
• Exact Mass: 621.03
• IUPAC Name: ethyl (2S)-2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate
• SMILES: CCOC(=O)[C@H](C)Oc1c(Br)cc(Cl)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O
• InChI: InChI=1S/C27H20BrClF3N3O4/c1-3-38-26(37)15(2)39-23-17(12-19(29)13-21(23)28)14-33-35-24(16-7-6-8-18(11-16)27(30,31)32)34-22-10-5-4-9-20(22)25(35)36/h4-15H,3H2,1-2H3/t15-/m0/s1
• InChIKey: OUBHLGZWZQYKRJ-HNNXBMFYSA-N
• XLogP: 6.71
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.82
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The IUPAC name of ethyl (2S)-2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate (CID 126289405) is ethyl (2S)-2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate.

What is the SMILES notation for ethyl (2S)-2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The canonical SMILES for ethyl (2S)-2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate is CCOC(=O)[C@H](C)Oc1c(Br)cc(Cl)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O.

What is the InChIKey of ethyl (2S)-2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The InChIKey is OUBHLGZWZQYKRJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H20BrClF3N3O4/c1-3-38-26(37)15(2)39-23-17(12-19(29)13-21(23)28)14-33-35-24(16-7-6-8-18(11-16)27(30,31)32)34-22-10-5-4-9-20(22)25(35)36/h4-15H,3H2,1-2H3/t15-/m0/s1.

What are the key properties of ethyl (2S)-2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate?

ethyl (2S)-2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate has a molecular weight of 622.82 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate is sourced from PubChem (CID 126289405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).