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

C26H21Cl3N2O2 — CID 126245329

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

(Z)-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126245329) has the molecular formula C26H21Cl3N2O2 and a molecular weight of 499.83 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
• PubChem CID: 126245329
• Molecular Formula: C26H21Cl3N2O2
• Molecular Weight: 499.83 g/mol
• Exact Mass: 498.07
• IUPAC Name: (Z)-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
• SMILES: N#C/C(=C/c1cc(Cl)c(OCc2ccc(Cl)cc2)c(Cl)c1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C26H21Cl3N2O2/c27-22-10-8-19(9-11-22)17-33-25-23(28)14-20(15-24(25)29)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: GQGBRZMFXJDQOT-BKUYFWCQSA-N
• XLogP: 6.88
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.83
LogP ≤ 5	6.88
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-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide (CID 126245329) is (Z)-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide.

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

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

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

The InChIKey is GQGBRZMFXJDQOT-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H21Cl3N2O2/c27-22-10-8-19(9-11-22)17-33-25-23(28)14-20(15-24(25)29)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-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide?

(Z)-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 499.83 g/mol, XLogP of 6.88, 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-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126245329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).