6-bromo-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

C29H25BrCl3N3O3 — CID 126319798

About 6-bromo-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

6-bromo-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126319798) has the molecular formula C29H25BrCl3N3O3 and a molecular weight of 649.80 g/mol. Its IUPAC name is 6-bromo-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
• PubChem CID: 126319798
• Molecular Formula: C29H25BrCl3N3O3
• Molecular Weight: 649.80 g/mol
• Exact Mass: 647.01
• IUPAC Name: 6-bromo-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
• SMILES: COc1cc(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C29H25BrCl3N3O3/c1-38-26-14-22(32)11-19(27(26)39-16-18-7-9-21(31)13-24(18)33)15-34-36-28(17-5-3-2-4-6-17)35-25-10-8-20(30)12-23(25)29(36)37/h7-15,17H,2-6,16H2,1H3
• InChIKey: QLQVZNXKBZQVDK-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.80
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126319798) is 6-bromo-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is COc1cc(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of 6-bromo-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The InChIKey is QLQVZNXKBZQVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrCl3N3O3/c1-38-26-14-22(32)11-19(27(26)39-16-18-7-9-21(31)13-24(18)33)15-34-36-28(17-5-3-2-4-6-17)35-25-10-8-20(30)12-23(25)29(36)37/h7-15,17H,2-6,16H2,1H3.

What are the key properties of 6-bromo-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

6-bromo-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 649.80 g/mol, XLogP of 8.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126319798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).