ethyl (2R)-2-[5-(dimethylamino)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate

C29H27F3N4O4 — CID 126314111

About ethyl (2R)-2-[5-(dimethylamino)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate

ethyl (2R)-2-[5-(dimethylamino)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate (PubChem CID 126314111) has the molecular formula C29H27F3N4O4 and a molecular weight of 552.55 g/mol. Its IUPAC name is ethyl (2R)-2-[5-(dimethylamino)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[5-(dimethylamino)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate
• PubChem CID: 126314111
• Molecular Formula: C29H27F3N4O4
• Molecular Weight: 552.55 g/mol
• Exact Mass: 552.20
• IUPAC Name: ethyl (2R)-2-[5-(dimethylamino)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate
• SMILES: CCOC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O
• InChI: InChI=1S/C29H27F3N4O4/c1-5-39-28(38)18(2)40-25-16-22(35(3)4)14-13-20(25)17-33-36-26(19-9-8-10-21(15-19)29(30,31)32)34-24-12-7-6-11-23(24)27(36)37/h6-18H,5H2,1-4H3/t18-/m1/s1
• InChIKey: VRDKSZHMLJVRDA-GOSISDBHSA-N
• XLogP: 5.36
• TPSA: 86.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.55
LogP ≤ 5	5.36
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 ethyl (2R)-2-[5-(dimethylamino)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The IUPAC name of ethyl (2R)-2-[5-(dimethylamino)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate (CID 126314111) is ethyl (2R)-2-[5-(dimethylamino)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate.

What is the SMILES notation for ethyl (2R)-2-[5-(dimethylamino)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The canonical SMILES for ethyl (2R)-2-[5-(dimethylamino)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O.

What is the InChIKey of ethyl (2R)-2-[5-(dimethylamino)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The InChIKey is VRDKSZHMLJVRDA-GOSISDBHSA-N. The full InChI is InChI=1S/C29H27F3N4O4/c1-5-39-28(38)18(2)40-25-16-22(35(3)4)14-13-20(25)17-33-36-26(19-9-8-10-21(15-19)29(30,31)32)34-24-12-7-6-11-23(24)27(36)37/h6-18H,5H2,1-4H3/t18-/m1/s1.

What are the key properties of ethyl (2R)-2-[5-(dimethylamino)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate?

ethyl (2R)-2-[5-(dimethylamino)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate has a molecular weight of 552.55 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[5-(dimethylamino)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate is sourced from PubChem (CID 126314111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).