[2-methoxy-4-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 3-phenylprop-2-enoate

C28H25N3O4 — CID 3761081

About [2-methoxy-4-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 3-phenylprop-2-enoate

[2-methoxy-4-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 3-phenylprop-2-enoate (PubChem CID 3761081) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is [2-methoxy-4-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 3-phenylprop-2-enoate
• PubChem CID: 3761081
• Molecular Formula: C28H25N3O4
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.18
• IUPAC Name: [2-methoxy-4-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 3-phenylprop-2-enoate
• SMILES: COc1cc(C=Nn2c(C(C)C)nc3ccccc3c2=O)ccc1OC(=O)C=Cc1ccccc1
• InChI: InChI=1S/C28H25N3O4/c1-19(2)27-30-23-12-8-7-11-22(23)28(33)31(27)29-18-21-13-15-24(25(17-21)34-3)35-26(32)16-14-20-9-5-4-6-10-20/h4-19H,1-3H3
• InChIKey: QADHZXURGLHNFR-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 3-phenylprop-2-enoate?

The IUPAC name of [2-methoxy-4-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 3-phenylprop-2-enoate (CID 3761081) is [2-methoxy-4-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 3-phenylprop-2-enoate.

What is the SMILES notation for [2-methoxy-4-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 3-phenylprop-2-enoate?

The canonical SMILES for [2-methoxy-4-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 3-phenylprop-2-enoate is COc1cc(C=Nn2c(C(C)C)nc3ccccc3c2=O)ccc1OC(=O)C=Cc1ccccc1.

What is the InChIKey of [2-methoxy-4-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 3-phenylprop-2-enoate?

The InChIKey is QADHZXURGLHNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-19(2)27-30-23-12-8-7-11-22(23)28(33)31(27)29-18-21-13-15-24(25(17-21)34-3)35-26(32)16-14-20-9-5-4-6-10-20/h4-19H,1-3H3.

What are the key properties of [2-methoxy-4-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 3-phenylprop-2-enoate?

[2-methoxy-4-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 3-phenylprop-2-enoate has a molecular weight of 467.53 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 3-phenylprop-2-enoate is sourced from PubChem (CID 3761081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).