3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one

C24H19N5O5 — CID 135549787

IUPAC3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one
SMILESC/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccccc1
InChIInChI=1S/C24H19N5O5/c1-16(17-7-3-2-4-8-17)27-34-15-23-26-21-10-6-5-9-20(21)24(31)28(23)25-14-18-13-19(29(32)33)11-12-22(18)30/h2-14,30H,15H2,1H3/b25-14+,27-16+
InChIKeyPFBHRRFZYBILFE-ZYXIAXNZSA-N
MW457.45 g/mol
LogP3.83
Rot. Bonds7

About 3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one

3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one (PubChem CID 135549787) has the molecular formula C24H19N5O5 and a molecular weight of 457.45 g/mol. Its IUPAC name is 3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one
PubChem CID135549787
Molecular FormulaC24H19N5O5
Molecular Weight457.45 g/mol
Exact Mass457.14
IUPAC Name3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one
SMILESC/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccccc1
InChIInChI=1S/C24H19N5O5/c1-16(17-7-3-2-4-8-17)27-34-15-23-26-21-10-6-5-9-20(21)24(31)28(23)25-14-18-13-19(29(32)33)11-12-22(18)30/h2-14,30H,15H2,1H3/b25-14+,27-16+
InChIKeyPFBHRRFZYBILFE-ZYXIAXNZSA-N
XLogP3.83
TPSA132.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-{[(E)-(2-hydroxyphenyl)methylidene]amino}-2-phenyl-4(3H)-quinazolinone
CID 135539638
3-{[(2-Hydroxyphenyl)methylidene]amino}-2-methyl-3,4-dihydroquinazolin-4-one
CID 135446665
2-methyl-3-[[(E)-(5-methyl-3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]quinazolin-4-one
CID 135630512
2-[(2-methylphenoxy)methyl]-3-{[(E)-(3-nitrophenyl)methylidene]amino}quinazolin-4(3H)-one
CID 6885807
3-{[(E)-(2-hydroxyphenyl)methylidene]amino}-2-propylquinazolin-4(3H)-one
CID 135449601
(E)-3-((2-hydroxy-5-methyl-3-nitrobenzylidene)amino)-2-((o-tolyloxy)methyl)quinazolin-4(3H)-one
CID 135498011
3-{[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylidene]amino}-2-(phenoxymethyl)quinazolin-4(3H)-one
CID 135517096
3-{[(E)-(2-hydroxy-5-nitrophenyl)methylidene]amino}-2-(phenoxymethyl)quinazolin-4(3H)-one
CID 135521493
3-{[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylidene]amino}-2-[({[(1E)-1-phenylethylidene]amino}oxy)methyl]quinazolin-4(3H)-one
CID 135549777
3-(4-Hydroxyphenyl)-2-[(3-nitrophenyl)methyl]quinazolin-4-one
CID 1932659
3-(4-(((2-Hydroxy-3-nitrophenyl)methylene)amino)phenyl)-2-methyl-4(3H)-quinazolinone
CID 63458
3-[(2-Hydroxy-5-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one
CID 1421399

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one?
The IUPAC name of 3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one (CID 135549787) is 3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one.
What is the SMILES notation for 3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one?
The canonical SMILES for 3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one is C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccccc1.
What is the InChIKey of 3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one?
The InChIKey is PFBHRRFZYBILFE-ZYXIAXNZSA-N. The full InChI is InChI=1S/C24H19N5O5/c1-16(17-7-3-2-4-8-17)27-34-15-23-26-21-10-6-5-9-20(21)24(31)28(23)25-14-18-13-19(29(32)33)11-12-22(18)30/h2-14,30H,15H2,1H3/b25-14+,27-16+.
What are the key properties of 3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one?
3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one has a molecular weight of 457.45 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one is sourced from PubChem (CID 135549787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).