[2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C31H22N4O6 — CID 126413416

About [2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 126413416) has the molecular formula C31H22N4O6 and a molecular weight of 546.54 g/mol. Its IUPAC name is [2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
• PubChem CID: 126413416
• Molecular Formula: C31H22N4O6
• Molecular Weight: 546.54 g/mol
• Exact Mass: 546.15
• IUPAC Name: [2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
• SMILES: COc1ccc(/C=C/C(=O)Oc2c(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)cccc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C31H22N4O6/c1-40-24-17-14-21(15-18-24)16-19-28(36)41-29-23(10-7-13-27(29)35(38)39)20-32-34-30(22-8-3-2-4-9-22)33-26-12-6-5-11-25(26)31(34)37/h2-20H,1H3/b19-16+,32-20?
• InChIKey: MLNMLGBSPGJBMJ-IAEJSYNMSA-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-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?

The IUPAC name of [2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 126413416) is [2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)Oc2c(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)cccc2[N+](=O)[O-])cc1.

What is the InChIKey of [2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?

The InChIKey is MLNMLGBSPGJBMJ-IAEJSYNMSA-N. The full InChI is InChI=1S/C31H22N4O6/c1-40-24-17-14-21(15-18-24)16-19-28(36)41-29-23(10-7-13-27(29)35(38)39)20-32-34-30(22-8-3-2-4-9-22)33-26-12-6-5-11-25(26)31(34)37/h2-20H,1H3/b19-16+,32-20?.

What are the key properties of [2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?

[2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-methoxyphenyl)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-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 126413416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).