(Z)-2-cyano-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide

C26H21Br2FN2O2 — CID 126246995

About (Z)-2-cyano-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide

(Z)-2-cyano-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126246995) has the molecular formula C26H21Br2FN2O2 and a molecular weight of 572.27 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
• PubChem CID: 126246995
• Molecular Formula: C26H21Br2FN2O2
• Molecular Weight: 572.27 g/mol
• Exact Mass: 570.00
• IUPAC Name: (Z)-2-cyano-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
• SMILES: N#C/C(=C/c1cc(Br)c(OCc2ccccc2F)c(Br)c1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C26H21Br2FN2O2/c27-22-14-19(15-23(28)25(22)33-17-20-10-4-5-11-24(20)29)13-21(16-30)26(32)31-12-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11,13-15H,6,9,12,17H2,(H,31,32)/b21-13-
• InChIKey: PYOLMAZHQDRBNC-BKUYFWCQSA-N
• XLogP: 6.59
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.27
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2-cyano-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide (CID 126246995) is (Z)-2-cyano-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide is N#C/C(=C/c1cc(Br)c(OCc2ccccc2F)c(Br)c1)C(=O)NCCCc1ccccc1.

What is the InChIKey of (Z)-2-cyano-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide?

The InChIKey is PYOLMAZHQDRBNC-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H21Br2FN2O2/c27-22-14-19(15-23(28)25(22)33-17-20-10-4-5-11-24(20)29)13-21(16-30)26(32)31-12-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11,13-15H,6,9,12,17H2,(H,31,32)/b21-13-.

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

(Z)-2-cyano-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 572.27 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126246995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).