[4-bromo-2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate

C31H21BrN4O6 — CID 126135591

About [4-bromo-2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate

[4-bromo-2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 126135591) has the molecular formula C31H21BrN4O6 and a molecular weight of 625.44 g/mol. Its IUPAC name is [4-bromo-2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
• PubChem CID: 126135591
• Molecular Formula: C31H21BrN4O6
• Molecular Weight: 625.44 g/mol
• Exact Mass: 624.06
• IUPAC Name: [4-bromo-2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
• SMILES: COc1ccc(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)ccc2OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C31H21BrN4O6/c1-41-25-13-10-21(11-14-25)30-34-27-8-3-2-7-26(27)31(38)35(30)33-19-22-18-23(32)12-15-28(22)42-29(37)16-9-20-5-4-6-24(17-20)36(39)40/h2-19H,1H3/b16-9+,33-19?
• InChIKey: KSZYWOXMJPFJCP-LFABJMPPSA-N
• XLogP: 6.24
• TPSA: 125.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.44
LogP ≤ 5	6.24
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 [4-bromo-2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?

The IUPAC name of [4-bromo-2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 126135591) is [4-bromo-2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

What is the SMILES notation for [4-bromo-2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?

The canonical SMILES for [4-bromo-2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate is COc1ccc(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)ccc2OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1.

What is the InChIKey of [4-bromo-2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?

The InChIKey is KSZYWOXMJPFJCP-LFABJMPPSA-N. The full InChI is InChI=1S/C31H21BrN4O6/c1-41-25-13-10-21(11-14-25)30-34-27-8-3-2-7-26(27)31(38)35(30)33-19-22-18-23(32)12-15-28(22)42-29(37)16-9-20-5-4-6-24(17-20)36(39)40/h2-19H,1H3/b16-9+,33-19?.

What are the key properties of [4-bromo-2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?

[4-bromo-2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 625.44 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 126135591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).