2-[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide

C35H32N4O4 — CID 126409064

About 2-[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide

2-[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126409064) has the molecular formula C35H32N4O4 and a molecular weight of 572.67 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126409064
• Molecular Formula: C35H32N4O4
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.24
• IUPAC Name: 2-[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide
• SMILES: C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OCC)c1OCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C35H32N4O4/c1-4-13-27-20-25(21-31(42-5-2)33(27)43-23-32(40)37-29-18-11-9-14-24(29)3)22-36-39-34(26-15-7-6-8-16-26)38-30-19-12-10-17-28(30)35(39)41/h4,6-12,14-22H,1,5,13,23H2,2-3H3,(H,37,40)
• InChIKey: QEYJFBSWYUXYLR-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide (CID 126409064) is 2-[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide is C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OCC)c1OCC(=O)Nc1ccccc1C.

What is the InChIKey of 2-[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide?

The InChIKey is QEYJFBSWYUXYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O4/c1-4-13-27-20-25(21-31(42-5-2)33(27)43-23-32(40)37-29-18-11-9-14-24(29)3)22-36-39-34(26-15-7-6-8-16-26)38-30-19-12-10-17-28(30)35(39)41/h4,6-12,14-22H,1,5,13,23H2,2-3H3,(H,37,40).

What are the key properties of 2-[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide?

2-[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 572.67 g/mol, XLogP of 6.40, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126409064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).