3-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one

C23H19N3O4 — CID 1388574

IUPAC3-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one
SMILESCc1ccccc1OCc1nc2ccccc2c(=O)n1N=Cc1ccc(O)c(O)c1
InChIInChI=1S/C23H19N3O4/c1-15-6-2-5-9-21(15)30-14-22-25-18-8-4-3-7-17(18)23(29)26(22)24-13-16-10-11-19(27)20(28)12-16/h2-13,27-28H,14H2,1H3
InChIKeyHALVZSHIKHOSLK-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.58
Rot. Bonds5

About 3-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one

3-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one (PubChem CID 1388574) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 3-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one
PubChem CID1388574
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name3-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one
SMILESCc1ccccc1OCc1nc2ccccc2c(=O)n1N=Cc1ccc(O)c(O)c1
InChIInChI=1S/C23H19N3O4/c1-15-6-2-5-9-21(15)30-14-22-25-18-8-4-3-7-17(18)23(29)26(22)24-13-16-10-11-19(27)20(28)12-16/h2-13,27-28H,14H2,1H3
InChIKeyHALVZSHIKHOSLK-UHFFFAOYSA-N
XLogP3.58
TPSA96.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one
CID 135549874
3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one
CID 6863529
2-[(2-methylphenoxy)methyl]-3-[(E)-thiophen-2-ylmethylideneamino]quinazolin-4-one
CID 6901031
3-[(E)-1H-indol-3-ylmethylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one
CID 135517049
3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one
CID 136877458
3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 135770164
2-[4-[(Z)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid
CID 27046549
3-[(4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 765405
3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(2-methylphenyl)quinazolin-4-one
CID 135519203
3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 5209778
3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylphenyl)quinazolin-4-one
CID 137283573
2-ethyl-3-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 136721174

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one?
The IUPAC name of 3-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one (CID 1388574) is 3-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one.
What is the SMILES notation for 3-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one?
The canonical SMILES for 3-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one is Cc1ccccc1OCc1nc2ccccc2c(=O)n1N=Cc1ccc(O)c(O)c1.
What is the InChIKey of 3-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one?
The InChIKey is HALVZSHIKHOSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-15-6-2-5-9-21(15)30-14-22-25-18-8-4-3-7-17(18)23(29)26(22)24-13-16-10-11-19(27)20(28)12-16/h2-13,27-28H,14H2,1H3.
What are the key properties of 3-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one?
3-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one has a molecular weight of 401.42 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one is sourced from PubChem (CID 1388574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).