ethyl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate

C25H24BrI2N3O4 — CID 126322017

About ethyl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate

ethyl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate (PubChem CID 126322017) has the molecular formula C25H24BrI2N3O4 and a molecular weight of 764.20 g/mol. Its IUPAC name is ethyl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate
• PubChem CID: 126322017
• Molecular Formula: C25H24BrI2N3O4
• Molecular Weight: 764.20 g/mol
• Exact Mass: 762.90
• IUPAC Name: ethyl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate
• SMILES: CCOC(=O)COc1c(I)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1I
• InChI: InChI=1S/C25H24BrI2N3O4/c1-2-34-22(32)14-35-23-19(27)10-15(11-20(23)28)13-29-31-24(16-6-4-3-5-7-16)30-21-9-8-17(26)12-18(21)25(31)33/h8-13,16H,2-7,14H2,1H3
• InChIKey: OTXNMFVPXNQRKH-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.20
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate (CID 126322017) is ethyl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate.

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

The canonical SMILES for ethyl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate is CCOC(=O)COc1c(I)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1I.

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

The InChIKey is OTXNMFVPXNQRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrI2N3O4/c1-2-34-22(32)14-35-23-19(27)10-15(11-20(23)28)13-29-31-24(16-6-4-3-5-7-16)30-21-9-8-17(26)12-18(21)25(31)33/h8-13,16H,2-7,14H2,1H3.

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

ethyl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate has a molecular weight of 764.20 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate is sourced from PubChem (CID 126322017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).