6-bromo-3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one

C28H26BrN3O3 — CID 126283774

About 6-bromo-3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one

6-bromo-3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126283774) has the molecular formula C28H26BrN3O3 and a molecular weight of 532.44 g/mol. Its IUPAC name is 6-bromo-3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one
• PubChem CID: 126283774
• Molecular Formula: C28H26BrN3O3
• Molecular Weight: 532.44 g/mol
• Exact Mass: 531.12
• IUPAC Name: 6-bromo-3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one
• SMILES: C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCc1cccc(C)c1
• InChI: InChI=1S/C28H26BrN3O3/c1-5-7-22-13-21(14-26(34-4)27(22)35-17-20-9-6-8-18(2)12-20)16-30-32-19(3)31-25-11-10-23(29)15-24(25)28(32)33/h5-6,8-16H,1,7,17H2,2-4H3
• InChIKey: BIDVHFNZZHAJFT-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.44
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126283774) is 6-bromo-3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one is C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCc1cccc(C)c1.

What is the InChIKey of 6-bromo-3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one?

The InChIKey is BIDVHFNZZHAJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN3O3/c1-5-7-22-13-21(14-26(34-4)27(22)35-17-20-9-6-8-18(2)12-20)16-30-32-19(3)31-25-11-10-23(29)15-24(25)28(32)33/h5-6,8-16H,1,7,17H2,2-4H3.

What are the key properties of 6-bromo-3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one?

6-bromo-3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 532.44 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126283774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).