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

C27H22BrCl2N3O3 — CID 126288279

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

6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126288279) has the molecular formula C27H22BrCl2N3O3 and a molecular weight of 587.30 g/mol. Its IUPAC name is 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one
• PubChem CID: 126288279
• Molecular Formula: C27H22BrCl2N3O3
• Molecular Weight: 587.30 g/mol
• Exact Mass: 585.02
• IUPAC Name: 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one
• SMILES: C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C27H22BrCl2N3O3/c1-4-5-19-10-18(12-25(35-3)26(19)36-15-17-6-8-22(29)23(30)11-17)14-31-33-16(2)32-24-9-7-20(28)13-21(24)27(33)34/h4,6-14H,1,5,15H2,2-3H3
• InChIKey: OUKSPSYWKDRDKG-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.30
LogP ≤ 5	6.97
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-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126288279) is 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one.

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

The canonical SMILES for 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one is C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is OUKSPSYWKDRDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrCl2N3O3/c1-4-5-19-10-18(12-25(35-3)26(19)36-15-17-6-8-22(29)23(30)11-17)14-31-33-16(2)32-24-9-7-20(28)13-21(24)27(33)34/h4,6-14H,1,5,15H2,2-3H3.

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

6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 587.30 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126288279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).