[2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate

C30H17Br2ClN4O5 — CID 126147827

About [2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate

[2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 126147827) has the molecular formula C30H17Br2ClN4O5 and a molecular weight of 708.75 g/mol. Its IUPAC name is [2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
• PubChem CID: 126147827
• Molecular Formula: C30H17Br2ClN4O5
• Molecular Weight: 708.75 g/mol
• Exact Mass: 705.93
• IUPAC Name: [2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
• SMILES: O=C(/C=C/c1cccc([N+](=O)[O-])c1)Oc1c(Br)cc(Br)cc1C=Nn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O
• InChI: InChI=1S/C30H17Br2ClN4O5/c31-21-15-20(28(25(32)16-21)42-27(38)13-8-18-4-3-5-23(14-18)37(40)41)17-34-36-29(19-9-11-22(33)12-10-19)35-26-7-2-1-6-24(26)30(36)39/h1-17H/b13-8+,34-17?
• InChIKey: VIAZSENBNADSCO-UEFMSLCGSA-N
• XLogP: 7.65
• TPSA: 116.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.75
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 [2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?

The IUPAC name of [2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 126147827) is [2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

What is the SMILES notation for [2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?

The canonical SMILES for [2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Oc1c(Br)cc(Br)cc1C=Nn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O.

What is the InChIKey of [2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?

The InChIKey is VIAZSENBNADSCO-UEFMSLCGSA-N. The full InChI is InChI=1S/C30H17Br2ClN4O5/c31-21-15-20(28(25(32)16-21)42-27(38)13-8-18-4-3-5-23(14-18)37(40)41)17-34-36-29(19-9-11-22(33)12-10-19)35-26-7-2-1-6-24(26)30(36)39/h1-17H/b13-8+,34-17?.

What are the key properties of [2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?

[2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 708.75 g/mol, XLogP of 7.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 126147827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).