7-[2-tert-butyl-5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid

C26H36FN3O2 — CID 143197912

IUPAC7-[2-tert-butyl-5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid
SMILESCC/C=C(F)\C=C/Cc1c(-c2ccncc2)nc(C(C)(C)C)n1CCCCCCC(=O)O
InChIInChI=1S/C26H36FN3O2/c1-5-11-21(27)12-10-13-22-24(20-15-17-28-18-16-20)29-25(26(2,3)4)30(22)19-9-7-6-8-14-23(31)32/h10-12,15-18H,5-9,13-14,19H2,1-4H3,(H,31,32)/b12-10-,21-11+
InChIKeyHGSYRHZRURTXEY-RKPRQOIHSA-N
MW441.59 g/mol
LogP6.64
Rot. Bonds12

About 7-[2-tert-butyl-5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid

7-[2-tert-butyl-5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid (PubChem CID 143197912) has the molecular formula C26H36FN3O2 and a molecular weight of 441.59 g/mol. Its IUPAC name is 7-[2-tert-butyl-5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[2-tert-butyl-5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid
PubChem CID143197912
Molecular FormulaC26H36FN3O2
Molecular Weight441.59 g/mol
Exact Mass441.28
IUPAC Name7-[2-tert-butyl-5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid
SMILESCC/C=C(F)\C=C/Cc1c(-c2ccncc2)nc(C(C)(C)C)n1CCCCCCC(=O)O
InChIInChI=1S/C26H36FN3O2/c1-5-11-21(27)12-10-13-22-24(20-15-17-28-18-16-20)29-25(26(2,3)4)30(22)19-9-7-6-8-14-23(31)32/h10-12,15-18H,5-9,13-14,19H2,1-4H3,(H,31,32)/b12-10-,21-11+
InChIKeyHGSYRHZRURTXEY-RKPRQOIHSA-N
XLogP6.64
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.59
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-tert-butyl-5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid?
The IUPAC name of 7-[2-tert-butyl-5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid (CID 143197912) is 7-[2-tert-butyl-5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid.
What is the SMILES notation for 7-[2-tert-butyl-5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid?
The canonical SMILES for 7-[2-tert-butyl-5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid is CC/C=C(F)\C=C/Cc1c(-c2ccncc2)nc(C(C)(C)C)n1CCCCCCC(=O)O.
What is the InChIKey of 7-[2-tert-butyl-5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid?
The InChIKey is HGSYRHZRURTXEY-RKPRQOIHSA-N. The full InChI is InChI=1S/C26H36FN3O2/c1-5-11-21(27)12-10-13-22-24(20-15-17-28-18-16-20)29-25(26(2,3)4)30(22)19-9-7-6-8-14-23(31)32/h10-12,15-18H,5-9,13-14,19H2,1-4H3,(H,31,32)/b12-10-,21-11+.
What are the key properties of 7-[2-tert-butyl-5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid?
7-[2-tert-butyl-5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid has a molecular weight of 441.59 g/mol, XLogP of 6.64, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-tert-butyl-5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid is sourced from PubChem (CID 143197912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).