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

C22H19BrClFN2O2 — CID 126197264

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

(Z)-3-[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide (PubChem CID 126197264) has the molecular formula C22H19BrClFN2O2 and a molecular weight of 477.76 g/mol. Its IUPAC name is (Z)-3-[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide
• PubChem CID: 126197264
• Molecular Formula: C22H19BrClFN2O2
• Molecular Weight: 477.76 g/mol
• Exact Mass: 476.03
• IUPAC Name: (Z)-3-[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide
• SMILES: N#C/C(=C/c1cc(Cl)c(OCc2ccc(F)cc2)c(Br)c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H19BrClFN2O2/c23-19-10-15(9-16(12-26)22(28)27-18-3-1-2-4-18)11-20(24)21(19)29-13-14-5-7-17(25)8-6-14/h5-11,18H,1-4,13H2,(H,27,28)/b16-9-
• InChIKey: YYBIPGUVPJHYFR-SXGWCWSVSA-N
• XLogP: 5.79
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.76
LogP ≤ 5	5.79
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (Z)-3-[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide (CID 126197264) is (Z)-3-[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide.

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

The canonical SMILES for (Z)-3-[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide is N#C/C(=C/c1cc(Cl)c(OCc2ccc(F)cc2)c(Br)c1)C(=O)NC1CCCC1.

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

The InChIKey is YYBIPGUVPJHYFR-SXGWCWSVSA-N. The full InChI is InChI=1S/C22H19BrClFN2O2/c23-19-10-15(9-16(12-26)22(28)27-18-3-1-2-4-18)11-20(24)21(19)29-13-14-5-7-17(25)8-6-14/h5-11,18H,1-4,13H2,(H,27,28)/b16-9-.

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

(Z)-3-[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide has a molecular weight of 477.76 g/mol, XLogP of 5.79, 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-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide is sourced from PubChem (CID 126197264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).