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

C28H27FN2O3 — CID 126257026

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

(Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126257026) has the molecular formula C28H27FN2O3 and a molecular weight of 458.53 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
• PubChem CID: 126257026
• Molecular Formula: C28H27FN2O3
• Molecular Weight: 458.53 g/mol
• Exact Mass: 458.20
• IUPAC Name: (Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)ccc1OCc1ccccc1F
• InChI: InChI=1S/C28H27FN2O3/c1-2-33-27-18-22(14-15-26(27)34-20-23-12-6-7-13-25(23)29)17-24(19-30)28(32)31-16-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-15,17-18H,2,8,11,16,20H2,1H3,(H,31,32)/b24-17-
• InChIKey: YKNBLYQOJNMXJW-ULJHMMPZSA-N
• XLogP: 5.46
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.53
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide (CID 126257026) is (Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)ccc1OCc1ccccc1F.

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

The InChIKey is YKNBLYQOJNMXJW-ULJHMMPZSA-N. The full InChI is InChI=1S/C28H27FN2O3/c1-2-33-27-18-22(14-15-26(27)34-20-23-12-6-7-13-25(23)29)17-24(19-30)28(32)31-16-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-15,17-18H,2,8,11,16,20H2,1H3,(H,31,32)/b24-17-.

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

(Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 458.53 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126257026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).