(Z)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide

C24H17BrClFN2O2 — CID 17276284

About (Z)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide

(Z)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide (PubChem CID 17276284) has the molecular formula C24H17BrClFN2O2 and a molecular weight of 499.77 g/mol. Its IUPAC name is (Z)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
• PubChem CID: 17276284
• Molecular Formula: C24H17BrClFN2O2
• Molecular Weight: 499.77 g/mol
• Exact Mass: 498.01
• IUPAC Name: (Z)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
• SMILES: Cc1c(Cl)cccc1NC(=O)/C(C#N)=C\c1cc(Br)ccc1OCc1ccc(F)cc1
• InChI: InChI=1S/C24H17BrClFN2O2/c1-15-21(26)3-2-4-22(15)29-24(30)18(13-28)11-17-12-19(25)7-10-23(17)31-14-16-5-8-20(27)9-6-16/h2-12H,14H2,1H3,(H,29,30)/b18-11-
• InChIKey: JZJGRJSUSKOYML-WQRHYEAKSA-N
• XLogP: 6.67
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.77
LogP ≤ 5	6.67
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?

The IUPAC name of (Z)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide (CID 17276284) is (Z)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide.

What is the SMILES notation for (Z)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?

The canonical SMILES for (Z)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide is Cc1c(Cl)cccc1NC(=O)/C(C#N)=C\c1cc(Br)ccc1OCc1ccc(F)cc1.

What is the InChIKey of (Z)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?

The InChIKey is JZJGRJSUSKOYML-WQRHYEAKSA-N. The full InChI is InChI=1S/C24H17BrClFN2O2/c1-15-21(26)3-2-4-22(15)29-24(30)18(13-28)11-17-12-19(25)7-10-23(17)31-14-16-5-8-20(27)9-6-16/h2-12H,14H2,1H3,(H,29,30)/b18-11-.

What are the key properties of (Z)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?

(Z)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide has a molecular weight of 499.77 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 17276284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).