ethyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate

C31H36BrN3O5 — CID 126318472

About ethyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate

ethyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate (PubChem CID 126318472) has the molecular formula C31H36BrN3O5 and a molecular weight of 610.55 g/mol. Its IUPAC name is ethyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate
• PubChem CID: 126318472
• Molecular Formula: C31H36BrN3O5
• Molecular Weight: 610.55 g/mol
• Exact Mass: 609.18
• IUPAC Name: ethyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate
• SMILES: C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(OCC)c1O[C@@H](C)C(=O)OCC
• InChI: InChI=1S/C31H36BrN3O5/c1-5-11-23-16-21(17-27(38-6-2)28(23)40-20(4)31(37)39-7-3)19-33-35-29(22-12-9-8-10-13-22)34-26-15-14-24(32)18-25(26)30(35)36/h5,14-20,22H,1,6-13H2,2-4H3/t20-/m0/s1
• InChIKey: KLZOSCIOAJTZEV-FQEVSTJZSA-N
• XLogP: 6.55
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.55
LogP ≤ 5	6.55
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 (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate?

The IUPAC name of ethyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate (CID 126318472) is ethyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate.

What is the SMILES notation for ethyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate?

The canonical SMILES for ethyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate is C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(OCC)c1O[C@@H](C)C(=O)OCC.

What is the InChIKey of ethyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate?

The InChIKey is KLZOSCIOAJTZEV-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H36BrN3O5/c1-5-11-23-16-21(17-27(38-6-2)28(23)40-20(4)31(37)39-7-3)19-33-35-29(22-12-9-8-10-13-22)34-26-15-14-24(32)18-25(26)30(35)36/h5,14-20,22H,1,6-13H2,2-4H3/t20-/m0/s1.

What are the key properties of ethyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate?

ethyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate has a molecular weight of 610.55 g/mol, XLogP of 6.55, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate is sourced from PubChem (CID 126318472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).