propan-2-yl 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate

C26H28BrN3O4 — CID 126318958

About propan-2-yl 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate

propan-2-yl 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate (PubChem CID 126318958) has the molecular formula C26H28BrN3O4 and a molecular weight of 526.43 g/mol. Its IUPAC name is propan-2-yl 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
• PubChem CID: 126318958
• Molecular Formula: C26H28BrN3O4
• Molecular Weight: 526.43 g/mol
• Exact Mass: 525.13
• IUPAC Name: propan-2-yl 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
• SMILES: CC(C)OC(=O)COc1cccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1
• InChI: InChI=1S/C26H28BrN3O4/c1-17(2)34-24(31)16-33-21-10-6-7-18(13-21)15-28-30-25(19-8-4-3-5-9-19)29-23-12-11-20(27)14-22(23)26(30)32/h6-7,10-15,17,19H,3-5,8-9,16H2,1-2H3
• InChIKey: NQDHYQLESOORBR-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.43
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate?

The IUPAC name of propan-2-yl 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate (CID 126318958) is propan-2-yl 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate.

What is the SMILES notation for propan-2-yl 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate?

The canonical SMILES for propan-2-yl 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate is CC(C)OC(=O)COc1cccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1.

What is the InChIKey of propan-2-yl 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate?

The InChIKey is NQDHYQLESOORBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O4/c1-17(2)34-24(31)16-33-21-10-6-7-18(13-21)15-28-30-25(19-8-4-3-5-9-19)29-23-12-11-20(27)14-22(23)26(30)32/h6-7,10-15,17,19H,3-5,8-9,16H2,1-2H3.

What are the key properties of propan-2-yl 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate?

propan-2-yl 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate has a molecular weight of 526.43 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate is sourced from PubChem (CID 126318958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).