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

C22H16N4O5 — CID 135521493

IUPAC3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C22H16N4O5/c27-20-11-10-16(26(29)30)12-15(20)13-23-25-21(14-31-17-6-2-1-3-7-17)24-19-9-5-4-8-18(19)22(25)28/h1-13,27H,14H2/b23-13+
InChIKeyNFEOIQXNGDXRIF-YDZHTSKRSA-N
MW416.39 g/mol
LogP3.47
Rot. Bonds6

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

3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one (PubChem CID 135521493) has the molecular formula C22H16N4O5 and a molecular weight of 416.39 g/mol. Its IUPAC name is 3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one
PubChem CID135521493
Molecular FormulaC22H16N4O5
Molecular Weight416.39 g/mol
Exact Mass416.11
IUPAC Name3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C22H16N4O5/c27-20-11-10-16(26(29)30)12-15(20)13-23-25-21(14-31-17-6-2-1-3-7-17)24-19-9-5-4-8-18(19)22(25)28/h1-13,27H,14H2/b23-13+
InChIKeyNFEOIQXNGDXRIF-YDZHTSKRSA-N
XLogP3.47
TPSA119.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 53.47
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

2-methyl-3-[[(E)-(5-methyl-3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]quinazolin-4-one
CID 135630512
3-{[(E)-(2,4-dihydroxyphenyl)methylidene]amino}-2-(phenoxymethyl)quinazolin-4(3H)-one
CID 135650632
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-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
3-[[(Z)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-2-(phenoxymethyl)quinazolin-4-one
CID 135650621
3-[(E)-(2-ethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 6906266
3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 52915364
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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one?
The IUPAC name of 3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one (CID 135521493) is 3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one.
What is the SMILES notation for 3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one?
The canonical SMILES for 3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one is O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one?
The InChIKey is NFEOIQXNGDXRIF-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H16N4O5/c27-20-11-10-16(26(29)30)12-15(20)13-23-25-21(14-31-17-6-2-1-3-7-17)24-19-9-5-4-8-18(19)22(25)28/h1-13,27H,14H2/b23-13+.
What are the key properties of 3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one?
3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one has a molecular weight of 416.39 g/mol, XLogP of 3.47, 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-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one is sourced from PubChem (CID 135521493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).