4-[[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid

C28H24N2O6 — CID 126069956

About 4-[[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid

4-[[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid (PubChem CID 126069956) has the molecular formula C28H24N2O6 and a molecular weight of 484.51 g/mol. Its IUPAC name is 4-[[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
• PubChem CID: 126069956
• Molecular Formula: C28H24N2O6
• Molecular Weight: 484.51 g/mol
• Exact Mass: 484.16
• IUPAC Name: 4-[[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
• SMILES: C=CCc1cc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc(OCC)c1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C28H24N2O6/c1-3-5-23-14-20(15-24(17-29)21-10-12-25(13-11-21)30(33)34)16-26(35-4-2)27(23)36-18-19-6-8-22(9-7-19)28(31)32/h3,6-16H,1,4-5,18H2,2H3,(H,31,32)/b24-15+
• InChIKey: CPXMGYJWAMOAMI-BUVRLJJBSA-N
• XLogP: 6.06
• TPSA: 122.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.51
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid (CID 126069956) is 4-[[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid is C=CCc1cc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc(OCC)c1OCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?

The InChIKey is CPXMGYJWAMOAMI-BUVRLJJBSA-N. The full InChI is InChI=1S/C28H24N2O6/c1-3-5-23-14-20(15-24(17-29)21-10-12-25(13-11-21)30(33)34)16-26(35-4-2)27(23)36-18-19-6-8-22(9-7-19)28(31)32/h3,6-16H,1,4-5,18H2,2H3,(H,31,32)/b24-15+.

What are the key properties of 4-[[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?

4-[[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid has a molecular weight of 484.51 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126069956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).