6-bromo-2-butyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one

C23H23BrIN3O3 — CID 126324099

About 6-bromo-2-butyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one

6-bromo-2-butyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126324099) has the molecular formula C23H23BrIN3O3 and a molecular weight of 596.26 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-butyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126324099
• Molecular Formula: C23H23BrIN3O3
• Molecular Weight: 596.26 g/mol
• Exact Mass: 595.00
• IUPAC Name: 6-bromo-2-butyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
• SMILES: C=CCOc1c(I)cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc1OC
• InChI: InChI=1S/C23H23BrIN3O3/c1-4-6-7-21-27-19-9-8-16(24)13-17(19)23(29)28(21)26-14-15-11-18(25)22(31-10-5-2)20(12-15)30-3/h5,8-9,11-14H,2,4,6-7,10H2,1,3H3
• InChIKey: SGCBIHGETZPSHO-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.26
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-butyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one (CID 126324099) is 6-bromo-2-butyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-butyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-butyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one is C=CCOc1c(I)cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc1OC.

What is the InChIKey of 6-bromo-2-butyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?

The InChIKey is SGCBIHGETZPSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrIN3O3/c1-4-6-7-21-27-19-9-8-16(24)13-17(19)23(29)28(21)26-14-15-11-18(25)22(31-10-5-2)20(12-15)30-3/h5,8-9,11-14H,2,4,6-7,10H2,1,3H3.

What are the key properties of 6-bromo-2-butyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?

6-bromo-2-butyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 596.26 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-butyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126324099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).