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

C29H24BrClF3N3O5 — CID 126304854

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

ethyl (2R)-2-[3-bromo-2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate (PubChem CID 126304854) has the molecular formula C29H24BrClF3N3O5 and a molecular weight of 666.88 g/mol. Its IUPAC name is ethyl (2R)-2-[3-bromo-2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[3-bromo-2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate
• PubChem CID: 126304854
• Molecular Formula: C29H24BrClF3N3O5
• Molecular Weight: 666.88 g/mol
• Exact Mass: 665.05
• IUPAC Name: ethyl (2R)-2-[3-bromo-2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate
• SMILES: CCOC(=O)[C@@H](C)Oc1c(OCC)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(Br)c1Cl
• InChI: InChI=1S/C29H24BrClF3N3O5/c1-4-40-22-14-18(23(30)24(31)25(22)42-16(3)28(39)41-5-2)15-35-37-26(17-9-8-10-19(13-17)29(32,33)34)36-21-12-7-6-11-20(21)27(37)38/h6-16H,4-5H2,1-3H3/t16-/m1/s1
• InChIKey: XFBMQPBVDQPZBJ-MRXNPFEDSA-N
• XLogP: 7.11
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.88
LogP ≤ 5	7.11
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-[3-bromo-2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The IUPAC name of ethyl (2R)-2-[3-bromo-2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate (CID 126304854) is ethyl (2R)-2-[3-bromo-2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate.

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

The canonical SMILES for ethyl (2R)-2-[3-bromo-2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1c(OCC)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(Br)c1Cl.

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

The InChIKey is XFBMQPBVDQPZBJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H24BrClF3N3O5/c1-4-40-22-14-18(23(30)24(31)25(22)42-16(3)28(39)41-5-2)15-35-37-26(17-9-8-10-19(13-17)29(32,33)34)36-21-12-7-6-11-20(21)27(37)38/h6-16H,4-5H2,1-3H3/t16-/m1/s1.

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

ethyl (2R)-2-[3-bromo-2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate has a molecular weight of 666.88 g/mol, XLogP of 7.11, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[3-bromo-2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate is sourced from PubChem (CID 126304854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).