5-[[4-(4-but-2-enoxyphenyl)phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine

C29H23F2N3O — CID 72524761

IUPAC5-[[4-(4-but-2-enoxyphenyl)phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine
SMILESCC=CCOc1ccc(-c2ccc(Cn3ccc4nc(-c5cccc(F)c5F)nc-4c3)cc2)cc1
InChIInChI=1S/C29H23F2N3O/c1-2-3-17-35-23-13-11-22(12-14-23)21-9-7-20(8-10-21)18-34-16-15-26-27(19-34)33-29(32-26)24-5-4-6-25(30)28(24)31/h2-16,19H,17-18H2,1H3
InChIKeyJIMGGVCCBAJLIE-UHFFFAOYSA-N
MW467.52 g/mol
LogP7.00
Rot. Bonds7

About 5-[[4-(4-but-2-enoxyphenyl)phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine

5-[[4-(4-but-2-enoxyphenyl)phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine (PubChem CID 72524761) has the molecular formula C29H23F2N3O and a molecular weight of 467.52 g/mol. Its IUPAC name is 5-[[4-(4-but-2-enoxyphenyl)phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name5-[[4-(4-but-2-enoxyphenyl)phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine
PubChem CID72524761
Molecular FormulaC29H23F2N3O
Molecular Weight467.52 g/mol
Exact Mass467.18
IUPAC Name5-[[4-(4-but-2-enoxyphenyl)phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine
SMILESCC=CCOc1ccc(-c2ccc(Cn3ccc4nc(-c5cccc(F)c5F)nc-4c3)cc2)cc1
InChIInChI=1S/C29H23F2N3O/c1-2-3-17-35-23-13-11-22(12-14-23)21-9-7-20(8-10-21)18-34-16-15-26-27(19-34)33-29(32-26)24-5-4-6-25(30)28(24)31/h2-16,19H,17-18H2,1H3
InChIKeyJIMGGVCCBAJLIE-UHFFFAOYSA-N
XLogP7.00
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-but-2-enoxyphenyl)phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine?
The IUPAC name of 5-[[4-(4-but-2-enoxyphenyl)phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine (CID 72524761) is 5-[[4-(4-but-2-enoxyphenyl)phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine.
What is the SMILES notation for 5-[[4-(4-but-2-enoxyphenyl)phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine?
The canonical SMILES for 5-[[4-(4-but-2-enoxyphenyl)phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine is CC=CCOc1ccc(-c2ccc(Cn3ccc4nc(-c5cccc(F)c5F)nc-4c3)cc2)cc1.
What is the InChIKey of 5-[[4-(4-but-2-enoxyphenyl)phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine?
The InChIKey is JIMGGVCCBAJLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N3O/c1-2-3-17-35-23-13-11-22(12-14-23)21-9-7-20(8-10-21)18-34-16-15-26-27(19-34)33-29(32-26)24-5-4-6-25(30)28(24)31/h2-16,19H,17-18H2,1H3.
What are the key properties of 5-[[4-(4-but-2-enoxyphenyl)phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine?
5-[[4-(4-but-2-enoxyphenyl)phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine has a molecular weight of 467.52 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-but-2-enoxyphenyl)phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 72524761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).