(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide

C26H23N3O5 — CID 99881815

About (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide

(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 99881815) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide
• PubChem CID: 99881815
• Molecular Formula: C26H23N3O5
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.16
• IUPAC Name: (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide
• SMILES: COc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2C)ccc1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H23N3O5/c1-17-4-10-23(18(2)12-17)28-26(30)21(15-27)13-20-7-11-24(25(14-20)33-3)34-16-19-5-8-22(9-6-19)29(31)32/h4-14H,16H2,1-3H3,(H,28,30)/b21-13-
• InChIKey: BOCWQNBWZPDCKO-BKUYFWCQSA-N
• XLogP: 5.34
• TPSA: 114.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	5.34
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': 'Michael_acceptor_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 (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide (CID 99881815) is (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2C)ccc1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide?

The InChIKey is BOCWQNBWZPDCKO-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-17-4-10-23(18(2)12-17)28-26(30)21(15-27)13-20-7-11-24(25(14-20)33-3)34-16-19-5-8-22(9-6-19)29(31)32/h4-14H,16H2,1-3H3,(H,28,30)/b21-13-.

What are the key properties of (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide?

(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 457.49 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 99881815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).