[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C31H22N4O6 — CID 126138740

About [2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 126138740) has the molecular formula C31H22N4O6 and a molecular weight of 546.54 g/mol. Its IUPAC name is [2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
• PubChem CID: 126138740
• Molecular Formula: C31H22N4O6
• Molecular Weight: 546.54 g/mol
• Exact Mass: 546.15
• IUPAC Name: [2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
• SMILES: COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C31H22N4O6/c1-40-28-19-22(13-17-27(28)41-29(36)18-14-21-11-15-24(16-12-21)35(38)39)20-32-34-30(23-7-3-2-4-8-23)33-26-10-6-5-9-25(26)31(34)37/h2-20H,1H3/b18-14+,32-20?
• InChIKey: XYOOAYIUMGWDHN-NHVBYKPJSA-N
• XLogP: 5.48
• TPSA: 125.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.54
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The IUPAC name of [2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 126138740) is [2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

What is the SMILES notation for [2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The canonical SMILES for [2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate is COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The InChIKey is XYOOAYIUMGWDHN-NHVBYKPJSA-N. The full InChI is InChI=1S/C31H22N4O6/c1-40-28-19-22(13-17-27(28)41-29(36)18-14-21-11-15-24(16-12-21)35(38)39)20-32-34-30(23-7-3-2-4-8-23)33-26-10-6-5-9-25(26)31(34)37/h2-20H,1H3/b18-14+,32-20?.

What are the key properties of [2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 546.54 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 126138740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).