3-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one

C22H16BrN3O2 — CID 52915608

IUPAC3-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C22H16BrN3O2/c1-15-25-21-5-3-2-4-20(21)22(27)26(15)24-14-16-6-10-18(11-7-16)28-19-12-8-17(23)9-13-19/h2-14H,1H3/b24-14+
InChIKeyCOSIYVGDBAFSDH-ZVHZXABRSA-N
MW434.29 g/mol
LogP5.14
Rot. Bonds4

About 3-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one

3-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 52915608) has the molecular formula C22H16BrN3O2 and a molecular weight of 434.29 g/mol. Its IUPAC name is 3-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one
PubChem CID52915608
Molecular FormulaC22H16BrN3O2
Molecular Weight434.29 g/mol
Exact Mass433.04
IUPAC Name3-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C22H16BrN3O2/c1-15-25-21-5-3-2-4-20(21)22(27)26(15)24-14-16-6-10-18(11-7-16)28-19-12-8-17(23)9-13-19/h2-14H,1H3/b24-14+
InChIKeyCOSIYVGDBAFSDH-ZVHZXABRSA-N
XLogP5.14
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.29
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 3-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one (CID 52915608) is 3-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 3-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one is Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(Oc2ccc(Br)cc2)cc1.
What is the InChIKey of 3-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is COSIYVGDBAFSDH-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H16BrN3O2/c1-15-25-21-5-3-2-4-20(21)22(27)26(15)24-14-16-6-10-18(11-7-16)28-19-12-8-17(23)9-13-19/h2-14H,1H3/b24-14+.
What are the key properties of 3-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one?
3-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 434.29 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 52915608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).