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

C30H16Br2Cl3N3O3 — CID 126152949

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

[2,4-dibromo-6-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 126152949) has the molecular formula C30H16Br2Cl3N3O3 and a molecular weight of 732.64 g/mol. Its IUPAC name is [2,4-dibromo-6-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
• PubChem CID: 126152949
• Molecular Formula: C30H16Br2Cl3N3O3
• Molecular Weight: 732.64 g/mol
• Exact Mass: 728.86
• IUPAC Name: [2,4-dibromo-6-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
• SMILES: O=C(/C=C/c1ccc(Cl)cc1)Oc1c(Br)cc(Br)cc1C=Nn1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1=O
• InChI: InChI=1S/C30H16Br2Cl3N3O3/c31-19-13-18(28(24(32)14-19)41-27(39)12-7-17-5-8-20(33)9-6-17)16-36-38-29(22-11-10-21(34)15-25(22)35)37-26-4-2-1-3-23(26)30(38)40/h1-16H/b12-7+,36-16?
• InChIKey: VIJQOUYAQZJSKX-NGUVFIAZSA-N
• XLogP: 9.05
• TPSA: 73.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.64
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of [2,4-dibromo-6-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 126152949) is [2,4-dibromo-6-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

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

The canonical SMILES for [2,4-dibromo-6-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate is O=C(/C=C/c1ccc(Cl)cc1)Oc1c(Br)cc(Br)cc1C=Nn1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1=O.

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

The InChIKey is VIJQOUYAQZJSKX-NGUVFIAZSA-N. The full InChI is InChI=1S/C30H16Br2Cl3N3O3/c31-19-13-18(28(24(32)14-19)41-27(39)12-7-17-5-8-20(33)9-6-17)16-36-38-29(22-11-10-21(34)15-25(22)35)37-26-4-2-1-3-23(26)30(38)40/h1-16H/b12-7+,36-16?.

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

[2,4-dibromo-6-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 732.64 g/mol, XLogP of 9.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 126152949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).