2-(2-fluoro-3-methylphenyl)-5-[[4-(4-prop-2-enoxyphenyl)phenyl]methyl]imidazo[4,5-c]pyridine

C29H24FN3O — CID 89093919

IUPAC2-(2-fluoro-3-methylphenyl)-5-[[4-(4-prop-2-enoxyphenyl)phenyl]methyl]imidazo[4,5-c]pyridine
SMILESC=CCOc1ccc(-c2ccc(Cn3ccc4nc(-c5cccc(C)c5F)nc-4c3)cc2)cc1
InChIInChI=1S/C29H24FN3O/c1-3-17-34-24-13-11-23(12-14-24)22-9-7-21(8-10-22)18-33-16-15-26-27(19-33)32-29(31-26)25-6-4-5-20(2)28(25)30/h3-16,19H,1,17-18H2,2H3
InChIKeySCVSSTGQGGGUJS-UHFFFAOYSA-N
MW449.53 g/mol
LogP6.78
Rot. Bonds7

About 2-(2-fluoro-3-methylphenyl)-5-[[4-(4-prop-2-enoxyphenyl)phenyl]methyl]imidazo[4,5-c]pyridine

2-(2-fluoro-3-methylphenyl)-5-[[4-(4-prop-2-enoxyphenyl)phenyl]methyl]imidazo[4,5-c]pyridine (PubChem CID 89093919) has the molecular formula C29H24FN3O and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-(2-fluoro-3-methylphenyl)-5-[[4-(4-prop-2-enoxyphenyl)phenyl]methyl]imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-(2-fluoro-3-methylphenyl)-5-[[4-(4-prop-2-enoxyphenyl)phenyl]methyl]imidazo[4,5-c]pyridine
PubChem CID89093919
Molecular FormulaC29H24FN3O
Molecular Weight449.53 g/mol
Exact Mass449.19
IUPAC Name2-(2-fluoro-3-methylphenyl)-5-[[4-(4-prop-2-enoxyphenyl)phenyl]methyl]imidazo[4,5-c]pyridine
SMILESC=CCOc1ccc(-c2ccc(Cn3ccc4nc(-c5cccc(C)c5F)nc-4c3)cc2)cc1
InChIInChI=1S/C29H24FN3O/c1-3-17-34-24-13-11-23(12-14-24)22-9-7-21(8-10-22)18-33-16-15-26-27(19-33)32-29(31-26)25-6-4-5-20(2)28(25)30/h3-16,19H,1,17-18H2,2H3
InChIKeySCVSSTGQGGGUJS-UHFFFAOYSA-N
XLogP6.78
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 56.78
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 2-(2-fluoro-3-methylphenyl)-5-[[4-(4-prop-2-enoxyphenyl)phenyl]methyl]imidazo[4,5-c]pyridine?
The IUPAC name of 2-(2-fluoro-3-methylphenyl)-5-[[4-(4-prop-2-enoxyphenyl)phenyl]methyl]imidazo[4,5-c]pyridine (CID 89093919) is 2-(2-fluoro-3-methylphenyl)-5-[[4-(4-prop-2-enoxyphenyl)phenyl]methyl]imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-(2-fluoro-3-methylphenyl)-5-[[4-(4-prop-2-enoxyphenyl)phenyl]methyl]imidazo[4,5-c]pyridine?
The canonical SMILES for 2-(2-fluoro-3-methylphenyl)-5-[[4-(4-prop-2-enoxyphenyl)phenyl]methyl]imidazo[4,5-c]pyridine is C=CCOc1ccc(-c2ccc(Cn3ccc4nc(-c5cccc(C)c5F)nc-4c3)cc2)cc1.
What is the InChIKey of 2-(2-fluoro-3-methylphenyl)-5-[[4-(4-prop-2-enoxyphenyl)phenyl]methyl]imidazo[4,5-c]pyridine?
The InChIKey is SCVSSTGQGGGUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O/c1-3-17-34-24-13-11-23(12-14-24)22-9-7-21(8-10-22)18-33-16-15-26-27(19-33)32-29(31-26)25-6-4-5-20(2)28(25)30/h3-16,19H,1,17-18H2,2H3.
What are the key properties of 2-(2-fluoro-3-methylphenyl)-5-[[4-(4-prop-2-enoxyphenyl)phenyl]methyl]imidazo[4,5-c]pyridine?
2-(2-fluoro-3-methylphenyl)-5-[[4-(4-prop-2-enoxyphenyl)phenyl]methyl]imidazo[4,5-c]pyridine has a molecular weight of 449.53 g/mol, XLogP of 6.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3-methylphenyl)-5-[[4-(4-prop-2-enoxyphenyl)phenyl]methyl]imidazo[4,5-c]pyridine is sourced from PubChem (CID 89093919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).