2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-hydroxyphenyl)prop-2-enamide

C28H25N3O6 — CID 5039681

About 2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-hydroxyphenyl)prop-2-enamide

2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 5039681) has the molecular formula C28H25N3O6 and a molecular weight of 499.52 g/mol. Its IUPAC name is 2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-hydroxyphenyl)prop-2-enamide
• PubChem CID: 5039681
• Molecular Formula: C28H25N3O6
• Molecular Weight: 499.52 g/mol
• Exact Mass: 499.17
• IUPAC Name: 2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-hydroxyphenyl)prop-2-enamide
• SMILES: C=CCc1cc(C=C(C#N)C(=O)Nc2ccc(O)cc2)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C28H25N3O6/c1-3-6-21-13-20(14-22(17-29)28(33)30-23-9-11-25(32)12-10-23)16-26(36-4-2)27(21)37-18-19-7-5-8-24(15-19)31(34)35/h3,5,7-16,32H,1,4,6,18H2,2H3,(H,30,33)
• InChIKey: WQAMNWHNXNNVCR-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 134.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.52
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-hydroxyphenyl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-hydroxyphenyl)prop-2-enamide (CID 5039681) is 2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-hydroxyphenyl)prop-2-enamide.

What is the SMILES notation for 2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-hydroxyphenyl)prop-2-enamide?

The canonical SMILES for 2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-hydroxyphenyl)prop-2-enamide is C=CCc1cc(C=C(C#N)C(=O)Nc2ccc(O)cc2)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1.

What is the InChIKey of 2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-hydroxyphenyl)prop-2-enamide?

The InChIKey is WQAMNWHNXNNVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O6/c1-3-6-21-13-20(14-22(17-29)28(33)30-23-9-11-25(32)12-10-23)16-26(36-4-2)27(21)37-18-19-7-5-8-24(15-19)31(34)35/h3,5,7-16,32H,1,4,6,18H2,2H3,(H,30,33).

What are the key properties of 2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-hydroxyphenyl)prop-2-enamide?

2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 499.52 g/mol, XLogP of 5.55, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 5039681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).