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

C22H17N3O4 — CID 135650621

IUPAC3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C22H17N3O4/c26-19-11-10-15(12-20(19)27)13-23-25-21(14-29-16-6-2-1-3-7-16)24-18-9-5-4-8-17(18)22(25)28/h1-13,26-27H,14H2/b23-13+
InChIKeyXVNHNKLSZJISOP-YDZHTSKRSA-N
MW387.40 g/mol
LogP3.27
Rot. Bonds5

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

3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one (PubChem CID 135650621) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one
PubChem CID135650621
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C22H17N3O4/c26-19-11-10-15(12-20(19)27)13-23-25-21(14-29-16-6-2-1-3-7-16)24-18-9-5-4-8-17(18)22(25)28/h1-13,26-27H,14H2/b23-13+
InChIKeyXVNHNKLSZJISOP-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_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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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one?
The IUPAC name of 3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one (CID 135650621) is 3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one.
What is the SMILES notation for 3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one?
The canonical SMILES for 3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one is O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1ccc(O)c(O)c1.
What is the InChIKey of 3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one?
The InChIKey is XVNHNKLSZJISOP-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H17N3O4/c26-19-11-10-15(12-20(19)27)13-23-25-21(14-29-16-6-2-1-3-7-16)24-18-9-5-4-8-17(18)22(25)28/h1-13,26-27H,14H2/b23-13+.
What are the key properties of 3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one?
3-[(E)-(3,4-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)-(3,4-dihydroxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one is sourced from PubChem (CID 135650621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).