4-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid

C31H29BrN4O7 — CID 126319809

About 4-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid

4-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid (PubChem CID 126319809) has the molecular formula C31H29BrN4O7 and a molecular weight of 649.50 g/mol. Its IUPAC name is 4-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid
• PubChem CID: 126319809
• Molecular Formula: C31H29BrN4O7
• Molecular Weight: 649.50 g/mol
• Exact Mass: 648.12
• IUPAC Name: 4-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid
• SMILES: CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C31H29BrN4O7/c1-2-42-27-15-20(14-26(36(40)41)28(27)43-18-19-8-10-22(11-9-19)31(38)39)17-33-35-29(21-6-4-3-5-7-21)34-25-13-12-23(32)16-24(25)30(35)37/h8-17,21H,2-7,18H2,1H3,(H,38,39)
• InChIKey: QNZFKBLHACEUKX-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 146.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.50
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 4-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid (CID 126319809) is 4-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid is CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid?

The InChIKey is QNZFKBLHACEUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrN4O7/c1-2-42-27-15-20(14-26(36(40)41)28(27)43-18-19-8-10-22(11-9-19)31(38)39)17-33-35-29(21-6-4-3-5-7-21)34-25-13-12-23(32)16-24(25)30(35)37/h8-17,21H,2-7,18H2,1H3,(H,38,39).

What are the key properties of 4-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid?

4-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid has a molecular weight of 649.50 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126319809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).