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

C27H27FN2O2 — CID 14347367

IUPAC(2E,4E)-5-(3-fluorophenyl)-5-(3-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide
SMILESCOc1cccc(/C(=C\C=C\C(=O)NCCCCc2cccnc2)c2cccc(F)c2)c1
InChIInChI=1S/C27H27FN2O2/c1-32-25-13-5-11-23(19-25)26(22-10-4-12-24(28)18-22)14-6-15-27(31)30-17-3-2-8-21-9-7-16-29-20-21/h4-7,9-16,18-20H,2-3,8,17H2,1H3,(H,30,31)/b15-6+,26-14-
InChIKeyYTWAHMJSTIPNPF-TZDGRNIHSA-N
MW430.52 g/mol
LogP5.36
Rot. Bonds10

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

(2E,4E)-5-(3-fluorophenyl)-5-(3-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide (PubChem CID 14347367) has the molecular formula C27H27FN2O2 and a molecular weight of 430.52 g/mol. Its IUPAC name is (2E,4E)-5-(3-fluorophenyl)-5-(3-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-5-(3-fluorophenyl)-5-(3-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide
PubChem CID14347367
Molecular FormulaC27H27FN2O2
Molecular Weight430.52 g/mol
Exact Mass430.21
IUPAC Name(2E,4E)-5-(3-fluorophenyl)-5-(3-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide
SMILESCOc1cccc(/C(=C\C=C\C(=O)NCCCCc2cccnc2)c2cccc(F)c2)c1
InChIInChI=1S/C27H27FN2O2/c1-32-25-13-5-11-23(19-25)26(22-10-4-12-24(28)18-22)14-6-15-27(31)30-17-3-2-8-21-9-7-16-29-20-21/h4-7,9-16,18-20H,2-3,8,17H2,1H3,(H,30,31)/b15-6+,26-14-
InChIKeyYTWAHMJSTIPNPF-TZDGRNIHSA-N
XLogP5.36
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.52
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(3-fluorophenyl)-5-(3-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide?
The IUPAC name of (2E,4E)-5-(3-fluorophenyl)-5-(3-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide (CID 14347367) is (2E,4E)-5-(3-fluorophenyl)-5-(3-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-5-(3-fluorophenyl)-5-(3-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide?
The canonical SMILES for (2E,4E)-5-(3-fluorophenyl)-5-(3-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide is COc1cccc(/C(=C\C=C\C(=O)NCCCCc2cccnc2)c2cccc(F)c2)c1.
What is the InChIKey of (2E,4E)-5-(3-fluorophenyl)-5-(3-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide?
The InChIKey is YTWAHMJSTIPNPF-TZDGRNIHSA-N. The full InChI is InChI=1S/C27H27FN2O2/c1-32-25-13-5-11-23(19-25)26(22-10-4-12-24(28)18-22)14-6-15-27(31)30-17-3-2-8-21-9-7-16-29-20-21/h4-7,9-16,18-20H,2-3,8,17H2,1H3,(H,30,31)/b15-6+,26-14-.
What are the key properties of (2E,4E)-5-(3-fluorophenyl)-5-(3-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide?
(2E,4E)-5-(3-fluorophenyl)-5-(3-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,4E)-5-(3-fluorophenyl)-5-(3-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide is sourced from PubChem (CID 14347367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).