3-(4-nitrophenyl)-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one

C26H16N4O6 — CID 177456358

IUPAC3-(4-nitrophenyl)-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H16N4O6/c31-26-22-3-1-2-4-23(22)27-25(28(26)18-9-11-20(12-10-18)30(34)35)16-14-21-13-15-24(36-21)17-5-7-19(8-6-17)29(32)33/h1-16H/b16-14+
InChIKeyYJEJBNNEJMVSBX-JQIJEIRASA-N
MW480.44 g/mol
LogP5.63
Rot. Bonds6

About 3-(4-nitrophenyl)-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one

3-(4-nitrophenyl)-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one (PubChem CID 177456358) has the molecular formula C26H16N4O6 and a molecular weight of 480.44 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-nitrophenyl)-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one
PubChem CID177456358
Molecular FormulaC26H16N4O6
Molecular Weight480.44 g/mol
Exact Mass480.11
IUPAC Name3-(4-nitrophenyl)-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H16N4O6/c31-26-22-3-1-2-4-23(22)27-25(28(26)18-9-11-20(12-10-18)30(34)35)16-14-21-13-15-24(36-21)17-5-7-19(8-6-17)29(32)33/h1-16H/b16-14+
InChIKeyYJEJBNNEJMVSBX-JQIJEIRASA-N
XLogP5.63
TPSA134.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.44
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one?
The IUPAC name of 3-(4-nitrophenyl)-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one (CID 177456358) is 3-(4-nitrophenyl)-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-nitrophenyl)-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one?
The canonical SMILES for 3-(4-nitrophenyl)-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one is O=c1c2ccccc2nc(/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-nitrophenyl)-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one?
The InChIKey is YJEJBNNEJMVSBX-JQIJEIRASA-N. The full InChI is InChI=1S/C26H16N4O6/c31-26-22-3-1-2-4-23(22)27-25(28(26)18-9-11-20(12-10-18)30(34)35)16-14-21-13-15-24(36-21)17-5-7-19(8-6-17)29(32)33/h1-16H/b16-14+.
What are the key properties of 3-(4-nitrophenyl)-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one?
3-(4-nitrophenyl)-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one has a molecular weight of 480.44 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one is sourced from PubChem (CID 177456358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).