[(E)-4-[4-[(1-hydroxyimidazol-2-yl)methyl]phenyl]-1-pentoxybut-3-en-2-yl] pyridine-3-carboxylate

C25H29N3O4 — CID 70459161

IUPAC[(E)-4-[4-[(1-hydroxyimidazol-2-yl)methyl]phenyl]-1-pentoxybut-3-en-2-yl] pyridine-3-carboxylate
SMILESCCCCCOCC(/C=C/c1ccc(Cc2nccn2O)cc1)OC(=O)c1cccnc1
InChIInChI=1S/C25H29N3O4/c1-2-3-4-16-31-19-23(32-25(29)22-6-5-13-26-18-22)12-11-20-7-9-21(10-8-20)17-24-27-14-15-28(24)30/h5-15,18,23,30H,2-4,16-17,19H2,1H3/b12-11+
InChIKeyQTUJBMZERKOKNE-VAWYXSNFSA-N
MW435.52 g/mol
LogP4.55
Rot. Bonds12

About [(E)-4-[4-[(1-hydroxyimidazol-2-yl)methyl]phenyl]-1-pentoxybut-3-en-2-yl] pyridine-3-carboxylate

[(E)-4-[4-[(1-hydroxyimidazol-2-yl)methyl]phenyl]-1-pentoxybut-3-en-2-yl] pyridine-3-carboxylate (PubChem CID 70459161) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is [(E)-4-[4-[(1-hydroxyimidazol-2-yl)methyl]phenyl]-1-pentoxybut-3-en-2-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(E)-4-[4-[(1-hydroxyimidazol-2-yl)methyl]phenyl]-1-pentoxybut-3-en-2-yl] pyridine-3-carboxylate
PubChem CID70459161
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name[(E)-4-[4-[(1-hydroxyimidazol-2-yl)methyl]phenyl]-1-pentoxybut-3-en-2-yl] pyridine-3-carboxylate
SMILESCCCCCOCC(/C=C/c1ccc(Cc2nccn2O)cc1)OC(=O)c1cccnc1
InChIInChI=1S/C25H29N3O4/c1-2-3-4-16-31-19-23(32-25(29)22-6-5-13-26-18-22)12-11-20-7-9-21(10-8-20)17-24-27-14-15-28(24)30/h5-15,18,23,30H,2-4,16-17,19H2,1H3/b12-11+
InChIKeyQTUJBMZERKOKNE-VAWYXSNFSA-N
XLogP4.55
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-[4-[(1-hydroxyimidazol-2-yl)methyl]phenyl]-1-pentoxybut-3-en-2-yl] pyridine-3-carboxylate?
The IUPAC name of [(E)-4-[4-[(1-hydroxyimidazol-2-yl)methyl]phenyl]-1-pentoxybut-3-en-2-yl] pyridine-3-carboxylate (CID 70459161) is [(E)-4-[4-[(1-hydroxyimidazol-2-yl)methyl]phenyl]-1-pentoxybut-3-en-2-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(E)-4-[4-[(1-hydroxyimidazol-2-yl)methyl]phenyl]-1-pentoxybut-3-en-2-yl] pyridine-3-carboxylate?
The canonical SMILES for [(E)-4-[4-[(1-hydroxyimidazol-2-yl)methyl]phenyl]-1-pentoxybut-3-en-2-yl] pyridine-3-carboxylate is CCCCCOCC(/C=C/c1ccc(Cc2nccn2O)cc1)OC(=O)c1cccnc1.
What is the InChIKey of [(E)-4-[4-[(1-hydroxyimidazol-2-yl)methyl]phenyl]-1-pentoxybut-3-en-2-yl] pyridine-3-carboxylate?
The InChIKey is QTUJBMZERKOKNE-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-2-3-4-16-31-19-23(32-25(29)22-6-5-13-26-18-22)12-11-20-7-9-21(10-8-20)17-24-27-14-15-28(24)30/h5-15,18,23,30H,2-4,16-17,19H2,1H3/b12-11+.
What are the key properties of [(E)-4-[4-[(1-hydroxyimidazol-2-yl)methyl]phenyl]-1-pentoxybut-3-en-2-yl] pyridine-3-carboxylate?
[(E)-4-[4-[(1-hydroxyimidazol-2-yl)methyl]phenyl]-1-pentoxybut-3-en-2-yl] pyridine-3-carboxylate has a molecular weight of 435.52 g/mol, XLogP of 4.55, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[4-[(1-hydroxyimidazol-2-yl)methyl]phenyl]-1-pentoxybut-3-en-2-yl] pyridine-3-carboxylate is sourced from PubChem (CID 70459161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).