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

C30H18Br2N4O5 — CID 126143704

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

[2,4-dibromo-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 126143704) has the molecular formula C30H18Br2N4O5 and a molecular weight of 674.31 g/mol. Its IUPAC name is [2,4-dibromo-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
• PubChem CID: 126143704
• Molecular Formula: C30H18Br2N4O5
• Molecular Weight: 674.31 g/mol
• Exact Mass: 671.96
• IUPAC Name: [2,4-dibromo-6-[(4-oxo-2-phenylquinazolin-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(-c2ccccc2)nc2ccccc2c1=O
• InChI: InChI=1S/C30H18Br2N4O5/c31-22-16-21(28(25(32)17-22)41-27(37)14-13-19-7-6-10-23(15-19)36(39)40)18-33-35-29(20-8-2-1-3-9-20)34-26-12-5-4-11-24(26)30(35)38/h1-18H/b14-13+,33-18?
• InChIKey: VAYUDYAHLNNCQU-BTZCQGDXSA-N
• XLogP: 7.00
• TPSA: 116.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.31
LogP ≤ 5	7.00
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-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?

The IUPAC name of [2,4-dibromo-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 126143704) is [2,4-dibromo-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

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

The canonical SMILES for [2,4-dibromo-6-[(4-oxo-2-phenylquinazolin-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(-c2ccccc2)nc2ccccc2c1=O.

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

The InChIKey is VAYUDYAHLNNCQU-BTZCQGDXSA-N. The full InChI is InChI=1S/C30H18Br2N4O5/c31-22-16-21(28(25(32)17-22)41-27(37)14-13-19-7-6-10-23(15-19)36(39)40)18-33-35-29(20-8-2-1-3-9-20)34-26-12-5-4-11-24(26)30(35)38/h1-18H/b14-13+,33-18?.

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

[2,4-dibromo-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 674.31 g/mol, XLogP of 7.00, 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-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 126143704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).