ethyl (2R)-2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate

C37H43N3O6 — CID 126312522

About ethyl (2R)-2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate

ethyl (2R)-2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate (PubChem CID 126312522) has the molecular formula C37H43N3O6 and a molecular weight of 625.77 g/mol. Its IUPAC name is ethyl (2R)-2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate
• PubChem CID: 126312522
• Molecular Formula: C37H43N3O6
• Molecular Weight: 625.77 g/mol
• Exact Mass: 625.32
• IUPAC Name: ethyl (2R)-2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate
• SMILES: C=CCc1cc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)cc(OCC)c1O[C@H](C)C(=O)OCC
• InChI: InChI=1S/C37H43N3O6/c1-9-15-27-19-26(20-33(44-11-3)34(27)46-25(8)37(42)45-12-4)22-38-40-35(39-31-17-14-13-16-28(31)36(40)41)30-21-29(23(5)6)32(43-10-2)18-24(30)7/h9,13-14,16-23,25H,1,10-12,15H2,2-8H3/t25-/m1/s1
• InChIKey: OZRUGWALFPANBS-RUZDIDTESA-N
• XLogP: 7.23
• TPSA: 101.24 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.77
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate?

The IUPAC name of ethyl (2R)-2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate (CID 126312522) is ethyl (2R)-2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate.

What is the SMILES notation for ethyl (2R)-2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate?

The canonical SMILES for ethyl (2R)-2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate is C=CCc1cc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)cc(OCC)c1O[C@H](C)C(=O)OCC.

What is the InChIKey of ethyl (2R)-2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate?

The InChIKey is OZRUGWALFPANBS-RUZDIDTESA-N. The full InChI is InChI=1S/C37H43N3O6/c1-9-15-27-19-26(20-33(44-11-3)34(27)46-25(8)37(42)45-12-4)22-38-40-35(39-31-17-14-13-16-28(31)36(40)41)30-21-29(23(5)6)32(43-10-2)18-24(30)7/h9,13-14,16-23,25H,1,10-12,15H2,2-8H3/t25-/m1/s1.

What are the key properties of ethyl (2R)-2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate?

ethyl (2R)-2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate has a molecular weight of 625.77 g/mol, XLogP of 7.23, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate is sourced from PubChem (CID 126312522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).