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

C23H13BrCl2FIN2O2 — CID 124602562

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

(Z)-3-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide (PubChem CID 124602562) has the molecular formula C23H13BrCl2FIN2O2 and a molecular weight of 646.08 g/mol. Its IUPAC name is (Z)-3-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
• PubChem CID: 124602562
• Molecular Formula: C23H13BrCl2FIN2O2
• Molecular Weight: 646.08 g/mol
• Exact Mass: 643.86
• IUPAC Name: (Z)-3-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
• SMILES: N#C/C(=C/c1cc(Br)c(OCc2cccc(F)c2)c(I)c1)C(=O)Nc1cccc(Cl)c1Cl
• InChI: InChI=1S/C23H13BrCl2FIN2O2/c24-17-9-14(10-19(28)22(17)32-12-13-3-1-4-16(27)8-13)7-15(11-29)23(31)30-20-6-2-5-18(25)21(20)26/h1-10H,12H2,(H,30,31)/b15-7-
• InChIKey: YVVDUMIPOACTIU-CHHVJCJISA-N
• XLogP: 7.62
• 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	646.08
LogP ≤ 5	7.62
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-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?

The IUPAC name of (Z)-3-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide (CID 124602562) is (Z)-3-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide.

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

The canonical SMILES for (Z)-3-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide is N#C/C(=C/c1cc(Br)c(OCc2cccc(F)c2)c(I)c1)C(=O)Nc1cccc(Cl)c1Cl.

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

The InChIKey is YVVDUMIPOACTIU-CHHVJCJISA-N. The full InChI is InChI=1S/C23H13BrCl2FIN2O2/c24-17-9-14(10-19(28)22(17)32-12-13-3-1-4-16(27)8-13)7-15(11-29)23(31)30-20-6-2-5-18(25)21(20)26/h1-10H,12H2,(H,30,31)/b15-7-.

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

(Z)-3-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide has a molecular weight of 646.08 g/mol, XLogP of 7.62, 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-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 124602562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).