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

C24H16BrCl2IN2O2 — CID 124602566

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

(Z)-3-[3-bromo-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide (PubChem CID 124602566) has the molecular formula C24H16BrCl2IN2O2 and a molecular weight of 642.12 g/mol. Its IUPAC name is (Z)-3-[3-bromo-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-bromo-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
• PubChem CID: 124602566
• Molecular Formula: C24H16BrCl2IN2O2
• Molecular Weight: 642.12 g/mol
• Exact Mass: 639.88
• IUPAC Name: (Z)-3-[3-bromo-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
• SMILES: Cc1cccc(COc2c(Br)cc(/C=C(/C#N)C(=O)Nc3cccc(Cl)c3Cl)cc2I)c1
• InChI: InChI=1S/C24H16BrCl2IN2O2/c1-14-4-2-5-15(8-14)13-32-23-18(25)10-16(11-20(23)28)9-17(12-29)24(31)30-21-7-3-6-19(26)22(21)27/h2-11H,13H2,1H3,(H,30,31)/b17-9-
• InChIKey: NUWRWVPBGBPFPE-MFOYZWKCSA-N
• XLogP: 7.79
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.12
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-bromo-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?

The IUPAC name of (Z)-3-[3-bromo-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide (CID 124602566) is (Z)-3-[3-bromo-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide.

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

The canonical SMILES for (Z)-3-[3-bromo-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide is Cc1cccc(COc2c(Br)cc(/C=C(/C#N)C(=O)Nc3cccc(Cl)c3Cl)cc2I)c1.

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

The InChIKey is NUWRWVPBGBPFPE-MFOYZWKCSA-N. The full InChI is InChI=1S/C24H16BrCl2IN2O2/c1-14-4-2-5-15(8-14)13-32-23-18(25)10-16(11-20(23)28)9-17(12-29)24(31)30-21-7-3-6-19(26)22(21)27/h2-11H,13H2,1H3,(H,30,31)/b17-9-.

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

(Z)-3-[3-bromo-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide has a molecular weight of 642.12 g/mol, XLogP of 7.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-bromo-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 124602566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).