7-[2-tert-butyl-5-[(4Z,7E)-7-fluoronona-4,7-dien-3-yl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid

C28H40FN3O2 — CID 143198045

IUPAC7-[2-tert-butyl-5-[(4Z,7E)-7-fluoronona-4,7-dien-3-yl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid
SMILESC/C=C(/F)C/C=C\C(CC)c1c(-c2ccncc2)nc(C(C)(C)C)n1CCCCCCC(=O)O
InChIInChI=1S/C28H40FN3O2/c1-6-21(13-12-14-23(29)7-2)26-25(22-16-18-30-19-17-22)31-27(28(3,4)5)32(26)20-11-9-8-10-15-24(33)34/h7,12-13,16-19,21H,6,8-11,14-15,20H2,1-5H3,(H,33,34)/b13-12-,23-7+
InChIKeyVTHDIFDMLWEGEH-WAAVDLJOSA-N
MW469.65 g/mol
LogP7.59
Rot. Bonds13

About 7-[2-tert-butyl-5-[(4Z,7E)-7-fluoronona-4,7-dien-3-yl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid

7-[2-tert-butyl-5-[(4Z,7E)-7-fluoronona-4,7-dien-3-yl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid (PubChem CID 143198045) has the molecular formula C28H40FN3O2 and a molecular weight of 469.65 g/mol. Its IUPAC name is 7-[2-tert-butyl-5-[(4Z,7E)-7-fluoronona-4,7-dien-3-yl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[2-tert-butyl-5-[(4Z,7E)-7-fluoronona-4,7-dien-3-yl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid
PubChem CID143198045
Molecular FormulaC28H40FN3O2
Molecular Weight469.65 g/mol
Exact Mass469.31
IUPAC Name7-[2-tert-butyl-5-[(4Z,7E)-7-fluoronona-4,7-dien-3-yl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid
SMILESC/C=C(/F)C/C=C\C(CC)c1c(-c2ccncc2)nc(C(C)(C)C)n1CCCCCCC(=O)O
InChIInChI=1S/C28H40FN3O2/c1-6-21(13-12-14-23(29)7-2)26-25(22-16-18-30-19-17-22)31-27(28(3,4)5)32(26)20-11-9-8-10-15-24(33)34/h7,12-13,16-19,21H,6,8-11,14-15,20H2,1-5H3,(H,33,34)/b13-12-,23-7+
InChIKeyVTHDIFDMLWEGEH-WAAVDLJOSA-N
XLogP7.59
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-tert-butyl-5-[(4Z,7E)-7-fluoronona-4,7-dien-3-yl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid?
The IUPAC name of 7-[2-tert-butyl-5-[(4Z,7E)-7-fluoronona-4,7-dien-3-yl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid (CID 143198045) is 7-[2-tert-butyl-5-[(4Z,7E)-7-fluoronona-4,7-dien-3-yl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid.
What is the SMILES notation for 7-[2-tert-butyl-5-[(4Z,7E)-7-fluoronona-4,7-dien-3-yl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid?
The canonical SMILES for 7-[2-tert-butyl-5-[(4Z,7E)-7-fluoronona-4,7-dien-3-yl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid is C/C=C(/F)C/C=C\C(CC)c1c(-c2ccncc2)nc(C(C)(C)C)n1CCCCCCC(=O)O.
What is the InChIKey of 7-[2-tert-butyl-5-[(4Z,7E)-7-fluoronona-4,7-dien-3-yl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid?
The InChIKey is VTHDIFDMLWEGEH-WAAVDLJOSA-N. The full InChI is InChI=1S/C28H40FN3O2/c1-6-21(13-12-14-23(29)7-2)26-25(22-16-18-30-19-17-22)31-27(28(3,4)5)32(26)20-11-9-8-10-15-24(33)34/h7,12-13,16-19,21H,6,8-11,14-15,20H2,1-5H3,(H,33,34)/b13-12-,23-7+.
What are the key properties of 7-[2-tert-butyl-5-[(4Z,7E)-7-fluoronona-4,7-dien-3-yl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid?
7-[2-tert-butyl-5-[(4Z,7E)-7-fluoronona-4,7-dien-3-yl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid has a molecular weight of 469.65 g/mol, XLogP of 7.59, 13 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-[(4Z,7E)-7-fluoronona-4,7-dien-3-yl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid is sourced from PubChem (CID 143198045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).