2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide

C31H29Br2FN4O4 — CID 126314266

About 2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide

2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126314266) has the molecular formula C31H29Br2FN4O4 and a molecular weight of 700.40 g/mol. Its IUPAC name is 2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126314266
• Molecular Formula: C31H29Br2FN4O4
• Molecular Weight: 700.40 g/mol
• Exact Mass: 698.05
• IUPAC Name: 2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C31H29Br2FN4O4/c1-2-41-25-16-20(27(32)28(33)29(25)42-18-26(39)36-24-15-9-7-13-22(24)34)17-35-38-30(19-10-4-3-5-11-19)37-23-14-8-6-12-21(23)31(38)40/h6-9,12-17,19H,2-5,10-11,18H2,1H3,(H,36,39)
• InChIKey: XHRARBVXUWEZFN-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.40
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
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 2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide (CID 126314266) is 2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide is CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)Nc1ccccc1F.

What is the InChIKey of 2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide?

The InChIKey is XHRARBVXUWEZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Br2FN4O4/c1-2-41-25-16-20(27(32)28(33)29(25)42-18-26(39)36-24-15-9-7-13-22(24)34)17-35-38-30(19-10-4-3-5-11-19)37-23-14-8-6-12-21(23)31(38)40/h6-9,12-17,19H,2-5,10-11,18H2,1H3,(H,36,39).

What are the key properties of 2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide?

2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 700.40 g/mol, XLogP of 7.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126314266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).