(Z)-3-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide

C25H17BrCl4N2O3 — CID 124534716

About (Z)-3-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide

(Z)-3-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide (PubChem CID 124534716) has the molecular formula C25H17BrCl4N2O3 and a molecular weight of 615.14 g/mol. Its IUPAC name is (Z)-3-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
• PubChem CID: 124534716
• Molecular Formula: C25H17BrCl4N2O3
• Molecular Weight: 615.14 g/mol
• Exact Mass: 611.92
• IUPAC Name: (Z)-3-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2Cl)c(Br)cc1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H17BrCl4N2O3/c1-2-34-22-10-15(9-16(12-31)25(33)32-21-5-3-4-19(28)24(21)30)17(26)11-23(22)35-13-14-6-7-18(27)20(29)8-14/h3-11H,2,13H2,1H3,(H,32,33)/b16-9-
• InChIKey: SZSOCJJCTVFNTB-SXGWCWSVSA-N
• XLogP: 8.59
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.14
LogP ≤ 5	8.59
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)-3-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?

The IUPAC name of (Z)-3-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide (CID 124534716) is (Z)-3-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide.

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

The canonical SMILES for (Z)-3-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2Cl)c(Br)cc1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is SZSOCJJCTVFNTB-SXGWCWSVSA-N. The full InChI is InChI=1S/C25H17BrCl4N2O3/c1-2-34-22-10-15(9-16(12-31)25(33)32-21-5-3-4-19(28)24(21)30)17(26)11-23(22)35-13-14-6-7-18(27)20(29)8-14/h3-11H,2,13H2,1H3,(H,32,33)/b16-9-.

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

(Z)-3-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide has a molecular weight of 615.14 g/mol, XLogP of 8.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 124534716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).