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

C24H20BrN3O2 — CID 52915841

IUPAC3-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C24H20BrN3O2/c1-2-5-23-27-22-7-4-3-6-21(22)24(29)28(23)26-16-17-8-12-19(13-9-17)30-20-14-10-18(25)11-15-20/h3-4,6-16H,2,5H2,1H3/b26-16+
InChIKeyHBDMXXXLKAUILH-WGOQTCKBSA-N
MW462.35 g/mol
LogP5.79
Rot. Bonds6

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

3-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one (PubChem CID 52915841) has the molecular formula C24H20BrN3O2 and a molecular weight of 462.35 g/mol. Its IUPAC name is 3-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

Compound Name3-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one
PubChem CID52915841
Molecular FormulaC24H20BrN3O2
Molecular Weight462.35 g/mol
Exact Mass461.07
IUPAC Name3-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C24H20BrN3O2/c1-2-5-23-27-22-7-4-3-6-21(22)24(29)28(23)26-16-17-8-12-19(13-9-17)30-20-14-10-18(25)11-15-20/h3-4,6-16H,2,5H2,1H3/b26-16+
InChIKeyHBDMXXXLKAUILH-WGOQTCKBSA-N
XLogP5.79
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.35
LogP ≤ 55.79
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-propylquinazolin-4-one?
The IUPAC name of 3-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one (CID 52915841) is 3-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one.
What is the SMILES notation for 3-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one?
The canonical SMILES for 3-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one is CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Oc2ccc(Br)cc2)cc1.
What is the InChIKey of 3-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one?
The InChIKey is HBDMXXXLKAUILH-WGOQTCKBSA-N. The full InChI is InChI=1S/C24H20BrN3O2/c1-2-5-23-27-22-7-4-3-6-21(22)24(29)28(23)26-16-17-8-12-19(13-9-17)30-20-14-10-18(25)11-15-20/h3-4,6-16H,2,5H2,1H3/b26-16+.
What are the key properties of 3-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one?
3-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 462.35 g/mol, XLogP of 5.79, 6 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-propylquinazolin-4-one is sourced from PubChem (CID 52915841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).