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

C39H40N4O5 — CID 126280075

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

2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]-N-phenylacetamide (PubChem CID 126280075) has the molecular formula C39H40N4O5 and a molecular weight of 644.77 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]-N-phenylacetamide
• PubChem CID: 126280075
• Molecular Formula: C39H40N4O5
• Molecular Weight: 644.77 g/mol
• Exact Mass: 644.30
• IUPAC Name: 2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]-N-phenylacetamide
• SMILES: C=CCc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc(OCC)c1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C39H40N4O5/c1-7-14-28-20-27(21-35(47-8-2)37(28)48-24-36(44)41-29-15-10-9-11-16-29)23-40-43-38(42-33-18-13-12-17-30(33)39(43)45)32-22-31(25(3)4)34(46-6)19-26(32)5/h7,9-13,15-23,25H,1,8,14,24H2,2-6H3,(H,41,44)
• InChIKey: ABBOXHOKQYEBSB-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 104.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.77
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
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 2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]-N-phenylacetamide (CID 126280075) is 2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]-N-phenylacetamide.

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

The canonical SMILES for 2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]-N-phenylacetamide is C=CCc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc(OCC)c1OCC(=O)Nc1ccccc1.

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

The InChIKey is ABBOXHOKQYEBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N4O5/c1-7-14-28-20-27(21-35(47-8-2)37(28)48-24-36(44)41-29-15-10-9-11-16-29)23-40-43-38(42-33-18-13-12-17-30(33)39(43)45)32-22-31(25(3)4)34(46-6)19-26(32)5/h7,9-13,15-23,25H,1,8,14,24H2,2-6H3,(H,41,44).

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

2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]-N-phenylacetamide has a molecular weight of 644.77 g/mol, XLogP of 7.53, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]-N-phenylacetamide is sourced from PubChem (CID 126280075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).