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

C25H21N5O5 — CID 135549777

IUPAC3-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one
SMILESC/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1cc(C)cc([N+](=O)[O-])c1O)c1ccccc1
InChIInChI=1S/C25H21N5O5/c1-16-12-19(24(31)22(13-16)30(33)34)14-26-29-23(27-21-11-7-6-10-20(21)25(29)32)15-35-28-17(2)18-8-4-3-5-9-18/h3-14,31H,15H2,1-2H3/b26-14+,28-17+
InChIKeyQVZFZRUFDHPYPT-FGBVKBMJSA-N
MW471.47 g/mol
LogP4.14
Rot. Bonds7

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

3-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one (PubChem CID 135549777) has the molecular formula C25H21N5O5 and a molecular weight of 471.47 g/mol. Its IUPAC name is 3-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one
PubChem CID135549777
Molecular FormulaC25H21N5O5
Molecular Weight471.47 g/mol
Exact Mass471.15
IUPAC Name3-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one
SMILESC/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1cc(C)cc([N+](=O)[O-])c1O)c1ccccc1
InChIInChI=1S/C25H21N5O5/c1-16-12-19(24(31)22(13-16)30(33)34)14-26-29-23(27-21-11-7-6-10-20(21)25(29)32)15-35-28-17(2)18-8-4-3-5-9-18/h3-14,31H,15H2,1-2H3/b26-14+,28-17+
InChIKeyQVZFZRUFDHPYPT-FGBVKBMJSA-N
XLogP4.14
TPSA132.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 54.14
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'}

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Related Compounds

2-methyl-3-[[(E)-(5-methyl-3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]quinazolin-4-one
CID 135630512
3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-nitrophenyl)quinazolin-4-one
CID 86294869
2-[(2-methylphenoxy)methyl]-3-{[(E)-(3-nitrophenyl)methylidene]amino}quinazolin-4(3H)-one
CID 6885807
(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-nitrophenyl)methylidene]amino}-2-[({[(1E)-1-phenylethylidene]amino}oxy)methyl]quinazolin-4(3H)-one
CID 135549787
3-(4-(((2-Hydroxy-3-nitrophenyl)methylene)amino)phenyl)-2-methyl-4(3H)-quinazolinone
CID 63458
3-(4-(((2-Hydroxy-3-nitrophenyl)methylene)amino)phenyl)-6-iodo-2-methyl-4(3H)-quinazolinone
CID 64089
3-[(2-Hydroxy-5-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one
CID 1421399
3-[(2-Hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one
CID 3753586
3-[(2-Hydroxy-5-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one
CID 3901625

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one?
The IUPAC name of 3-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one (CID 135549777) is 3-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one.
What is the SMILES notation for 3-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one?
The canonical SMILES for 3-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one is C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1cc(C)cc([N+](=O)[O-])c1O)c1ccccc1.
What is the InChIKey of 3-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one?
The InChIKey is QVZFZRUFDHPYPT-FGBVKBMJSA-N. The full InChI is InChI=1S/C25H21N5O5/c1-16-12-19(24(31)22(13-16)30(33)34)14-26-29-23(27-21-11-7-6-10-20(21)25(29)32)15-35-28-17(2)18-8-4-3-5-9-18/h3-14,31H,15H2,1-2H3/b26-14+,28-17+.
What are the key properties of 3-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one?
3-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one has a molecular weight of 471.47 g/mol, XLogP of 4.14, 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-methyl-3-nitrophenyl)methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one is sourced from PubChem (CID 135549777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).