3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one

C22H17N3O4 — CID 135650632

IUPAC3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1ccc(O)cc1O
InChIInChI=1S/C22H17N3O4/c26-16-11-10-15(20(27)12-16)13-23-25-21(14-29-17-6-2-1-3-7-17)24-19-9-5-4-8-18(19)22(25)28/h1-13,26-27H,14H2/b23-13+
InChIKeyIFFDBWDUTMIHRB-YDZHTSKRSA-N
MW387.40 g/mol
LogP3.27
Rot. Bonds5

About 3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one

3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one (PubChem CID 135650632) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one
PubChem CID135650632
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1ccc(O)cc1O
InChIInChI=1S/C22H17N3O4/c26-16-11-10-15(20(27)12-16)13-23-25-21(14-29-17-6-2-1-3-7-17)24-19-9-5-4-8-18(19)22(25)28/h1-13,26-27H,14H2/b23-13+
InChIKeyIFFDBWDUTMIHRB-YDZHTSKRSA-N
XLogP3.27
TPSA96.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4(3H)-Quinazolinone, 3-(((4-methoxyphenyl)methylene)amino)-2-phenyl-
CID 9571030
3-[(2,4-dihydroxybenzylidene)amino]-2-methyl-4(3H)-quinazolinone
CID 135433285
3-[(E)-(4-ethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 6859245
2-(4-methoxyphenyl)-3-[2-(2-methylphenoxy)ethyl]quinazolin-4(3H)-one
CID 1967895
3-[(E)-furan-2-ylmethylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one
CID 6865892
(4-{[(2-[(2,6-dimethylphenoxy)methyl]-4-oxo-3(4H)-quinazolinyl)imino]methyl}phenoxy)acetic acid
CID 6872002
3-{[(E)-furan-2-ylmethylidene]amino}-2-(phenoxymethyl)quinazolin-4(3H)-one
CID 6884238
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)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 135562884

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one?
The IUPAC name of 3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one (CID 135650632) is 3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one.
What is the SMILES notation for 3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one?
The canonical SMILES for 3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one is O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1ccc(O)cc1O.
What is the InChIKey of 3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one?
The InChIKey is IFFDBWDUTMIHRB-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H17N3O4/c26-16-11-10-15(20(27)12-16)13-23-25-21(14-29-17-6-2-1-3-7-17)24-19-9-5-4-8-18(19)22(25)28/h1-13,26-27H,14H2/b23-13+.
What are the key properties of 3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one?
3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one has a molecular weight of 387.40 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one is sourced from PubChem (CID 135650632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).