3-[4-(2-butoxy-4-fluorophenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one

C26H25FN2O4S — CID 147619521

IUPAC3-[4-(2-butoxy-4-fluorophenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one
SMILESCCCCOc1cc(F)ccc1S(=O)(=O)c1ccc(CCC(=O)c2ccc3nccn3c2)cc1
InChIInChI=1S/C26H25FN2O4S/c1-2-3-16-33-24-17-21(27)8-12-25(24)34(31,32)22-9-4-19(5-10-22)6-11-23(30)20-7-13-26-28-14-15-29(26)18-20/h4-5,7-10,12-15,17-18H,2-3,6,11,16H2,1H3
InChIKeyGDPCGMNIQODONZ-UHFFFAOYSA-N
MW480.56 g/mol
LogP5.30
Rot. Bonds10

About 3-[4-(2-butoxy-4-fluorophenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one

3-[4-(2-butoxy-4-fluorophenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one (PubChem CID 147619521) has the molecular formula C26H25FN2O4S and a molecular weight of 480.56 g/mol. Its IUPAC name is 3-[4-(2-butoxy-4-fluorophenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one.

Molecular Properties

Compound Name3-[4-(2-butoxy-4-fluorophenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one
PubChem CID147619521
Molecular FormulaC26H25FN2O4S
Molecular Weight480.56 g/mol
Exact Mass480.15
IUPAC Name3-[4-(2-butoxy-4-fluorophenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one
SMILESCCCCOc1cc(F)ccc1S(=O)(=O)c1ccc(CCC(=O)c2ccc3nccn3c2)cc1
InChIInChI=1S/C26H25FN2O4S/c1-2-3-16-33-24-17-21(27)8-12-25(24)34(31,32)22-9-4-19(5-10-22)6-11-23(30)20-7-13-26-28-14-15-29(26)18-20/h4-5,7-10,12-15,17-18H,2-3,6,11,16H2,1H3
InChIKeyGDPCGMNIQODONZ-UHFFFAOYSA-N
XLogP5.30
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-butoxy-4-fluorophenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one?
The IUPAC name of 3-[4-(2-butoxy-4-fluorophenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one (CID 147619521) is 3-[4-(2-butoxy-4-fluorophenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one.
What is the SMILES notation for 3-[4-(2-butoxy-4-fluorophenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one?
The canonical SMILES for 3-[4-(2-butoxy-4-fluorophenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one is CCCCOc1cc(F)ccc1S(=O)(=O)c1ccc(CCC(=O)c2ccc3nccn3c2)cc1.
What is the InChIKey of 3-[4-(2-butoxy-4-fluorophenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one?
The InChIKey is GDPCGMNIQODONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O4S/c1-2-3-16-33-24-17-21(27)8-12-25(24)34(31,32)22-9-4-19(5-10-22)6-11-23(30)20-7-13-26-28-14-15-29(26)18-20/h4-5,7-10,12-15,17-18H,2-3,6,11,16H2,1H3.
What are the key properties of 3-[4-(2-butoxy-4-fluorophenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one?
3-[4-(2-butoxy-4-fluorophenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one has a molecular weight of 480.56 g/mol, XLogP of 5.30, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-butoxy-4-fluorophenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one is sourced from PubChem (CID 147619521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).