(Z)-2-cyano-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide

C26H20Br2Cl2N2O3 — CID 126000122

About (Z)-2-cyano-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide

(Z)-2-cyano-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide (PubChem CID 126000122) has the molecular formula C26H20Br2Cl2N2O3 and a molecular weight of 639.17 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
• PubChem CID: 126000122
• Molecular Formula: C26H20Br2Cl2N2O3
• Molecular Weight: 639.17 g/mol
• Exact Mass: 635.92
• IUPAC Name: (Z)-2-cyano-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
• SMILES: COc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)c(C)c2)c(Br)c(Br)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H20Br2Cl2N2O3/c1-14-4-6-19(8-15(14)2)32-26(33)18(12-31)10-17-11-22(34-3)25(24(28)23(17)27)35-13-16-5-7-20(29)21(30)9-16/h4-11H,13H2,1-3H3,(H,32,33)/b18-10-
• InChIKey: DNAZDUDDNQSWMZ-ZDLGFXPLSA-N
• XLogP: 8.27
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.17
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide (CID 126000122) is (Z)-2-cyano-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)c(C)c2)c(Br)c(Br)c1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of (Z)-2-cyano-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide?

The InChIKey is DNAZDUDDNQSWMZ-ZDLGFXPLSA-N. The full InChI is InChI=1S/C26H20Br2Cl2N2O3/c1-14-4-6-19(8-15(14)2)32-26(33)18(12-31)10-17-11-22(34-3)25(24(28)23(17)27)35-13-16-5-7-20(29)21(30)9-16/h4-11H,13H2,1-3H3,(H,32,33)/b18-10-.

What are the key properties of (Z)-2-cyano-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide?

(Z)-2-cyano-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide has a molecular weight of 639.17 g/mol, XLogP of 8.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 126000122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).