(2E,4Z)-5-(3-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide

C27H27FN2O2 — CID 88605091

About (2E,4Z)-5-(3-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide

(2E,4Z)-5-(3-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide (PubChem CID 88605091) has the molecular formula C27H27FN2O2 and a molecular weight of 430.52 g/mol. Its IUPAC name is (2E,4Z)-5-(3-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide.

Molecular Properties

• Compound Name: (2E,4Z)-5-(3-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide
• PubChem CID: 88605091
• Molecular Formula: C27H27FN2O2
• Molecular Weight: 430.52 g/mol
• Exact Mass: 430.21
• IUPAC Name: (2E,4Z)-5-(3-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide
• SMILES: COc1ccc(/C(=C/C=C/C(=O)NCCCCc2cccnc2)c2cccc(F)c2)cc1
• InChI: InChI=1S/C27H27FN2O2/c1-32-25-15-13-22(14-16-25)26(23-9-4-10-24(28)19-23)11-5-12-27(31)30-18-3-2-7-21-8-6-17-29-20-21/h4-6,8-17,19-20H,2-3,7,18H2,1H3,(H,30,31)/b12-5+,26-11-
• InChIKey: VMJJMPCXMIGHCP-MZOIVBNPSA-N
• XLogP: 5.36
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.52
LogP ≤ 5	5.36
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-5-(3-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide?

The IUPAC name of (2E,4Z)-5-(3-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide (CID 88605091) is (2E,4Z)-5-(3-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide.

What is the SMILES notation for (2E,4Z)-5-(3-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide?

The canonical SMILES for (2E,4Z)-5-(3-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide is COc1ccc(/C(=C/C=C/C(=O)NCCCCc2cccnc2)c2cccc(F)c2)cc1.

What is the InChIKey of (2E,4Z)-5-(3-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide?

The InChIKey is VMJJMPCXMIGHCP-MZOIVBNPSA-N. The full InChI is InChI=1S/C27H27FN2O2/c1-32-25-15-13-22(14-16-25)26(23-9-4-10-24(28)19-23)11-5-12-27(31)30-18-3-2-7-21-8-6-17-29-20-21/h4-6,8-17,19-20H,2-3,7,18H2,1H3,(H,30,31)/b12-5+,26-11-.

What are the key properties of (2E,4Z)-5-(3-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide?

(2E,4Z)-5-(3-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide has a molecular weight of 430.52 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4Z)-5-(3-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide is sourced from PubChem (CID 88605091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).