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

C39H39FN4O5 — CID 126289857

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

2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 126289857) has the molecular formula C39H39FN4O5 and a molecular weight of 662.76 g/mol. Its IUPAC name is 2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(3-fluorophenyl)acetamide
• PubChem CID: 126289857
• Molecular Formula: C39H39FN4O5
• Molecular Weight: 662.76 g/mol
• Exact Mass: 662.29
• IUPAC Name: 2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(3-fluorophenyl)acetamide
• SMILES: C=CCc1cc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)cc(OC)c1OCC(=O)Nc1cccc(F)c1
• InChI: InChI=1S/C39H39FN4O5/c1-7-12-27-18-26(19-35(47-6)37(27)49-23-36(45)42-29-14-11-13-28(40)20-29)22-41-44-38(43-33-16-10-9-15-30(33)39(44)46)32-21-31(24(3)4)34(48-8-2)17-25(32)5/h7,9-11,13-22,24H,1,8,12,23H2,2-6H3,(H,42,45)
• InChIKey: SNFGVJWJMBQYGN-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 104.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.76
LogP ≤ 5	7.67
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-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(3-fluorophenyl)acetamide (CID 126289857) is 2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(3-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(3-fluorophenyl)acetamide is C=CCc1cc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)cc(OC)c1OCC(=O)Nc1cccc(F)c1.

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

The InChIKey is SNFGVJWJMBQYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39FN4O5/c1-7-12-27-18-26(19-35(47-6)37(27)49-23-36(45)42-29-14-11-13-28(40)20-29)22-41-44-38(43-33-16-10-9-15-30(33)39(44)46)32-21-31(24(3)4)34(48-8-2)17-25(32)5/h7,9-11,13-22,24H,1,8,12,23H2,2-6H3,(H,42,45).

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

2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 662.76 g/mol, XLogP of 7.67, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126289857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).