3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one

C17H15N3O3 — CID 135449582

IUPAC3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
SMILESCOc1cccc(/C=N/n2c(C)nc3ccccc3c2=O)c1O
InChIInChI=1S/C17H15N3O3/c1-11-19-14-8-4-3-7-13(14)17(22)20(11)18-10-12-6-5-9-15(23-2)16(12)21/h3-10,21H,1-2H3/b18-10+
InChIKeyJSCDLDXDDDPKAE-VCHYOVAHSA-N
MW309.33 g/mol
LogP2.30
Rot. Bonds3

About 3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one

3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one (PubChem CID 135449582) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
PubChem CID135449582
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
SMILESCOc1cccc(/C=N/n2c(C)nc3ccccc3c2=O)c1O
InChIInChI=1S/C17H15N3O3/c1-11-19-14-8-4-3-7-13(14)17(22)20(11)18-10-12-6-5-9-15(23-2)16(12)21/h3-10,21H,1-2H3/b18-10+
InChIKeyJSCDLDXDDDPKAE-VCHYOVAHSA-N
XLogP2.30
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one (CID 135449582) is 3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one is COc1cccc(/C=N/n2c(C)nc3ccccc3c2=O)c1O.
What is the InChIKey of 3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is JSCDLDXDDDPKAE-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-11-19-14-8-4-3-7-13(14)17(22)20(11)18-10-12-6-5-9-15(23-2)16(12)21/h3-10,21H,1-2H3/b18-10+.
What are the key properties of 3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 309.33 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 135449582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).