ethyl (2R)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate

C28H32BrN3O5 — CID 126311659

About ethyl (2R)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate

ethyl (2R)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate (PubChem CID 126311659) has the molecular formula C28H32BrN3O5 and a molecular weight of 570.48 g/mol. Its IUPAC name is ethyl (2R)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate
• PubChem CID: 126311659
• Molecular Formula: C28H32BrN3O5
• Molecular Weight: 570.48 g/mol
• Exact Mass: 569.15
• IUPAC Name: ethyl (2R)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate
• SMILES: C=CCc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1O[C@H](C)C(=O)OCC
• InChI: InChI=1S/C28H32BrN3O5/c1-7-10-20-13-19(14-24(35-8-2)25(20)37-18(6)28(34)36-9-3)16-30-32-26(17(4)5)31-23-12-11-21(29)15-22(23)27(32)33/h7,11-18H,1,8-10H2,2-6H3/t18-/m1/s1
• InChIKey: NNFBNUJVXSCHEI-GOSISDBHSA-N
• XLogP: 5.62
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.48
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate?

The IUPAC name of ethyl (2R)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate (CID 126311659) is ethyl (2R)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate.

What is the SMILES notation for ethyl (2R)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate?

The canonical SMILES for ethyl (2R)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate is C=CCc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1O[C@H](C)C(=O)OCC.

What is the InChIKey of ethyl (2R)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate?

The InChIKey is NNFBNUJVXSCHEI-GOSISDBHSA-N. The full InChI is InChI=1S/C28H32BrN3O5/c1-7-10-20-13-19(14-24(35-8-2)25(20)37-18(6)28(34)36-9-3)16-30-32-26(17(4)5)31-23-12-11-21(29)15-22(23)27(32)33/h7,11-18H,1,8-10H2,2-6H3/t18-/m1/s1.

What are the key properties of ethyl (2R)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate?

ethyl (2R)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate has a molecular weight of 570.48 g/mol, XLogP of 5.62, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate is sourced from PubChem (CID 126311659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).