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

C26H21Br2ClN2O2 — CID 126254199

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

(Z)-2-cyano-3-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126254199) has the molecular formula C26H21Br2ClN2O2 and a molecular weight of 588.73 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
• PubChem CID: 126254199
• Molecular Formula: C26H21Br2ClN2O2
• Molecular Weight: 588.73 g/mol
• Exact Mass: 585.97
• IUPAC Name: (Z)-2-cyano-3-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
• SMILES: N#C/C(=C/c1cc(Br)c(OCc2ccc(Cl)cc2)c(Br)c1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C26H21Br2ClN2O2/c27-23-14-20(15-24(28)25(23)33-17-19-8-10-22(29)11-9-19)13-21(16-30)26(32)31-12-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-11,13-15H,4,7,12,17H2,(H,31,32)/b21-13-
• InChIKey: JNQVIDASYQZOCD-BKUYFWCQSA-N
• XLogP: 7.10
• 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	588.73
LogP ≤ 5	7.10
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-[(4-chlorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide (CID 126254199) is (Z)-2-cyano-3-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide is N#C/C(=C/c1cc(Br)c(OCc2ccc(Cl)cc2)c(Br)c1)C(=O)NCCCc1ccccc1.

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

The InChIKey is JNQVIDASYQZOCD-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H21Br2ClN2O2/c27-23-14-20(15-24(28)25(23)33-17-19-8-10-22(29)11-9-19)13-21(16-30)26(32)31-12-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-11,13-15H,4,7,12,17H2,(H,31,32)/b21-13-.

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

(Z)-2-cyano-3-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 588.73 g/mol, XLogP of 7.10, 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-[(4-chlorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126254199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).