propan-2-yl 2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate

C29H25ClF3N3O5 — CID 126298235

About propan-2-yl 2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate

propan-2-yl 2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate (PubChem CID 126298235) has the molecular formula C29H25ClF3N3O5 and a molecular weight of 587.98 g/mol. Its IUPAC name is propan-2-yl 2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
• PubChem CID: 126298235
• Molecular Formula: C29H25ClF3N3O5
• Molecular Weight: 587.98 g/mol
• Exact Mass: 587.14
• IUPAC Name: propan-2-yl 2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
• SMILES: CCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)OC(C)C
• InChI: InChI=1S/C29H25ClF3N3O5/c1-4-39-24-13-18(12-22(30)26(24)40-16-25(37)41-17(2)3)15-34-36-27(19-8-7-9-20(14-19)29(31,32)33)35-23-11-6-5-10-21(23)28(36)38/h5-15,17H,4,16H2,1-3H3
• InChIKey: RWGKBIRLASAJBY-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.98
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate?

The IUPAC name of propan-2-yl 2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate (CID 126298235) is propan-2-yl 2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate.

What is the SMILES notation for propan-2-yl 2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate?

The canonical SMILES for propan-2-yl 2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate is CCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)OC(C)C.

What is the InChIKey of propan-2-yl 2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate?

The InChIKey is RWGKBIRLASAJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3N3O5/c1-4-39-24-13-18(12-22(30)26(24)40-16-25(37)41-17(2)3)15-34-36-27(19-8-7-9-20(14-19)29(31,32)33)35-23-11-6-5-10-21(23)28(36)38/h5-15,17H,4,16H2,1-3H3.

What are the key properties of propan-2-yl 2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate?

propan-2-yl 2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate has a molecular weight of 587.98 g/mol, XLogP of 6.35, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate is sourced from PubChem (CID 126298235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).