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

C37H43N3O6 — CID 126294879

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

propan-2-yl 2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetate (PubChem CID 126294879) has the molecular formula C37H43N3O6 and a molecular weight of 625.77 g/mol. Its IUPAC name is propan-2-yl 2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetate
• PubChem CID: 126294879
• Molecular Formula: C37H43N3O6
• Molecular Weight: 625.77 g/mol
• Exact Mass: 625.32
• IUPAC Name: propan-2-yl 2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetate
• SMILES: C=CCc1cc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)cc(OCC)c1OCC(=O)OC(C)C
• InChI: InChI=1S/C37H43N3O6/c1-9-14-27-18-26(19-33(44-11-3)35(27)45-22-34(41)46-24(6)7)21-38-40-36(39-31-16-13-12-15-28(31)37(40)42)30-20-29(23(4)5)32(43-10-2)17-25(30)8/h9,12-13,15-21,23-24H,1,10-11,14,22H2,2-8H3
• InChIKey: BPULDAYWMGIEQQ-UHFFFAOYSA-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 propan-2-yl 2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetate?

The IUPAC name of propan-2-yl 2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetate (CID 126294879) is propan-2-yl 2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetate.

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

The canonical SMILES for propan-2-yl 2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetate is C=CCc1cc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)cc(OCC)c1OCC(=O)OC(C)C.

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

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

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

propan-2-yl 2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetate 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 propan-2-yl 2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetate is sourced from PubChem (CID 126294879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).