2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(3-fluorophenyl)acetamide

C29H26FN5O5 — CID 126284814

About 2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(3-fluorophenyl)acetamide

2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 126284814) has the molecular formula C29H26FN5O5 and a molecular weight of 543.56 g/mol. Its IUPAC name is 2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(3-fluorophenyl)acetamide
• PubChem CID: 126284814
• Molecular Formula: C29H26FN5O5
• Molecular Weight: 543.56 g/mol
• Exact Mass: 543.19
• IUPAC Name: 2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(3-fluorophenyl)acetamide
• SMILES: O=C(COc1ccc([N+](=O)[O-])cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O)Nc1cccc(F)c1
• InChI: InChI=1S/C29H26FN5O5/c30-21-9-6-10-22(16-21)32-27(36)18-40-26-14-13-23(35(38)39)15-20(26)17-31-34-28(19-7-2-1-3-8-19)33-25-12-5-4-11-24(25)29(34)37/h4-6,9-17,19H,1-3,7-8,18H2,(H,32,36)
• InChIKey: FJNGZPABDUXKRM-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 128.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.56
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(3-fluorophenyl)acetamide (CID 126284814) is 2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(3-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(3-fluorophenyl)acetamide is O=C(COc1ccc([N+](=O)[O-])cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O)Nc1cccc(F)c1.

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

The InChIKey is FJNGZPABDUXKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O5/c30-21-9-6-10-22(16-21)32-27(36)18-40-26-14-13-23(35(38)39)15-20(26)17-31-34-28(19-7-2-1-3-8-19)33-25-12-5-4-11-24(25)29(34)37/h4-6,9-17,19H,1-3,7-8,18H2,(H,32,36).

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

2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 543.56 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126284814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).