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

C24H20N4O5 — CID 135498011

IUPAC3-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one
SMILESCc1cc(/C=N/n2c(COc3ccccc3C)nc3ccccc3c2=O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C24H20N4O5/c1-15-11-17(23(29)20(12-15)28(31)32)13-25-27-22(14-33-21-10-6-3-7-16(21)2)26-19-9-5-4-8-18(19)24(27)30/h3-13,29H,14H2,1-2H3/b25-13+
InChIKeyWSEBZNPOXZUCTA-DHRITJCHSA-N
MW444.45 g/mol
LogP4.09
Rot. Bonds6

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

3-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one (PubChem CID 135498011) has the molecular formula C24H20N4O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is 3-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one
PubChem CID135498011
Molecular FormulaC24H20N4O5
Molecular Weight444.45 g/mol
Exact Mass444.14
IUPAC Name3-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one
SMILESCc1cc(/C=N/n2c(COc3ccccc3C)nc3ccccc3c2=O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C24H20N4O5/c1-15-11-17(23(29)20(12-15)28(31)32)13-25-27-22(14-33-21-10-6-3-7-16(21)2)26-19-9-5-4-8-18(19)24(27)30/h3-13,29H,14H2,1-2H3/b25-13+
InChIKeyWSEBZNPOXZUCTA-DHRITJCHSA-N
XLogP4.09
TPSA119.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

3-{[(E)-(2,4-dihydroxyphenyl)methylidene]amino}-2-(phenoxymethyl)quinazolin-4(3H)-one
CID 135650632
(4-{[(2-[(2,6-dimethylphenoxy)methyl]-4-oxo-3(4H)-quinazolinyl)imino]methyl}phenoxy)acetic acid
CID 6872002
2-[(2-methylphenoxy)methyl]-3-{[(E)-(3-nitrophenyl)methylidene]amino}quinazolin-4(3H)-one
CID 6885807
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-{[(E)-(2-hydroxy-5-nitrophenyl)methylidene]amino}-2-[({[(1E)-1-phenylethylidene]amino}oxy)methyl]quinazolin-4(3H)-one
CID 135549787
2-methyl-3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]quinazolin-4-one
CID 52915605
3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 52915723
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-[(2-methylphenoxy)methyl]quinazolin-4-one?
The IUPAC name of 3-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one (CID 135498011) is 3-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one.
What is the SMILES notation for 3-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one?
The canonical SMILES for 3-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one is Cc1cc(/C=N/n2c(COc3ccccc3C)nc3ccccc3c2=O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one?
The InChIKey is WSEBZNPOXZUCTA-DHRITJCHSA-N. The full InChI is InChI=1S/C24H20N4O5/c1-15-11-17(23(29)20(12-15)28(31)32)13-25-27-22(14-33-21-10-6-3-7-16(21)2)26-19-9-5-4-8-18(19)24(27)30/h3-13,29H,14H2,1-2H3/b25-13+.
What are the key properties of 3-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one?
3-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one has a molecular weight of 444.45 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one is sourced from PubChem (CID 135498011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).