ethyl (2R)-2-[2,6-dimethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate

C29H26F3N3O6 — CID 126290501

About ethyl (2R)-2-[2,6-dimethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate

ethyl (2R)-2-[2,6-dimethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate (PubChem CID 126290501) has the molecular formula C29H26F3N3O6 and a molecular weight of 569.54 g/mol. Its IUPAC name is ethyl (2R)-2-[2,6-dimethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[2,6-dimethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate
• PubChem CID: 126290501
• Molecular Formula: C29H26F3N3O6
• Molecular Weight: 569.54 g/mol
• Exact Mass: 569.18
• IUPAC Name: ethyl (2R)-2-[2,6-dimethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate
• SMILES: CCOC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1OC
• InChI: InChI=1S/C29H26F3N3O6/c1-5-40-28(37)17(2)41-25-23(38-3)13-18(14-24(25)39-4)16-33-35-26(19-9-8-10-20(15-19)29(30,31)32)34-22-12-7-6-11-21(22)27(35)36/h6-17H,5H2,1-4H3/t17-/m1/s1
• InChIKey: LBLJLAWUVRZREN-QGZVFWFLSA-N
• XLogP: 5.31
• TPSA: 101.24 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.54
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2R)-2-[2,6-dimethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate (CID 126290501) is ethyl (2R)-2-[2,6-dimethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate.

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

The canonical SMILES for ethyl (2R)-2-[2,6-dimethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1OC.

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

The InChIKey is LBLJLAWUVRZREN-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H26F3N3O6/c1-5-40-28(37)17(2)41-25-23(38-3)13-18(14-24(25)39-4)16-33-35-26(19-9-8-10-20(15-19)29(30,31)32)34-22-12-7-6-11-21(22)27(35)36/h6-17H,5H2,1-4H3/t17-/m1/s1.

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

ethyl (2R)-2-[2,6-dimethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate has a molecular weight of 569.54 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[2,6-dimethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate is sourced from PubChem (CID 126290501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).