2-(4-methylphenyl)-3-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one

C23H17N3O3 — CID 4547984

IUPAC2-(4-methylphenyl)-3-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
SMILESCc1ccc(-c2nc3ccccc3c(=O)n2C=Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H17N3O3/c1-16-6-10-18(11-7-16)22-24-21-5-3-2-4-20(21)23(27)25(22)15-14-17-8-12-19(13-9-17)26(28)29/h2-15H,1H3
InChIKeyNHAZBTOENPYEJK-UHFFFAOYSA-N
MW383.41 g/mol
LogP4.91
Rot. Bonds4

About 2-(4-methylphenyl)-3-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one

2-(4-methylphenyl)-3-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one (PubChem CID 4547984) has the molecular formula C23H17N3O3 and a molecular weight of 383.41 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-3-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
PubChem CID4547984
Molecular FormulaC23H17N3O3
Molecular Weight383.41 g/mol
Exact Mass383.13
IUPAC Name2-(4-methylphenyl)-3-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
SMILESCc1ccc(-c2nc3ccccc3c(=O)n2C=Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H17N3O3/c1-16-6-10-18(11-7-16)22-24-21-5-3-2-4-20(21)23(27)25(22)15-14-17-8-12-19(13-9-17)26(28)29/h2-15H,1H3
InChIKeyNHAZBTOENPYEJK-UHFFFAOYSA-N
XLogP4.91
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

3-(4-nitrophenyl)-2-phenylquinazolin-4-one
CID 921318
(3E)-3-[(4-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 6139214
3-(2-methyl-4-nitrophenyl)-2-phenylquinazolin-4-one
CID 1107668
2-[(4-methylanilino)methyl]-3-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-one
CID 11729350
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
3-(2-fluorophenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 15994969
3-(2-hydroxyethyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 3140396
3-(4-chloro-2-nitrophenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one
CID 2958531
2-[2-(4-bromophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 2829077
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-quinazolin-4-one
CID 135446762
3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 5378684

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-3-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one?
The IUPAC name of 2-(4-methylphenyl)-3-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one (CID 4547984) is 2-(4-methylphenyl)-3-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one.
What is the SMILES notation for 2-(4-methylphenyl)-3-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one?
The canonical SMILES for 2-(4-methylphenyl)-3-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one is Cc1ccc(-c2nc3ccccc3c(=O)n2C=Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-3-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one?
The InChIKey is NHAZBTOENPYEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3/c1-16-6-10-18(11-7-16)22-24-21-5-3-2-4-20(21)23(27)25(22)15-14-17-8-12-19(13-9-17)26(28)29/h2-15H,1H3.
What are the key properties of 2-(4-methylphenyl)-3-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one?
2-(4-methylphenyl)-3-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one has a molecular weight of 383.41 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 4547984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).