6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylic acid

C22H18FNO4 — CID 21471330

IUPAC6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylic acid
SMILESCC(C)c1nc(-c2cccc3c2OCO3)cc(-c2ccc(F)cc2)c1C(=O)O
InChIInChI=1S/C22H18FNO4/c1-12(2)20-19(22(25)26)16(13-6-8-14(23)9-7-13)10-17(24-20)15-4-3-5-18-21(15)28-11-27-18/h3-10,12H,11H2,1-2H3,(H,25,26)
InChIKeyATCWLOSVRIRDJP-UHFFFAOYSA-N
MW379.39 g/mol
LogP5.11
Rot. Bonds4

About 6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylic acid

6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylic acid (PubChem CID 21471330) has the molecular formula C22H18FNO4 and a molecular weight of 379.39 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylic acid
PubChem CID21471330
Molecular FormulaC22H18FNO4
Molecular Weight379.39 g/mol
Exact Mass379.12
IUPAC Name6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylic acid
SMILESCC(C)c1nc(-c2cccc3c2OCO3)cc(-c2ccc(F)cc2)c1C(=O)O
InChIInChI=1S/C22H18FNO4/c1-12(2)20-19(22(25)26)16(13-6-8-14(23)9-7-13)10-17(24-20)15-4-3-5-18-21(15)28-11-27-18/h3-10,12H,11H2,1-2H3,(H,25,26)
InChIKeyATCWLOSVRIRDJP-UHFFFAOYSA-N
XLogP5.11
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.39
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylic acid?
The IUPAC name of 6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylic acid (CID 21471330) is 6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylic acid?
The canonical SMILES for 6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylic acid is CC(C)c1nc(-c2cccc3c2OCO3)cc(-c2ccc(F)cc2)c1C(=O)O.
What is the InChIKey of 6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylic acid?
The InChIKey is ATCWLOSVRIRDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO4/c1-12(2)20-19(22(25)26)16(13-6-8-14(23)9-7-13)10-17(24-20)15-4-3-5-18-21(15)28-11-27-18/h3-10,12H,11H2,1-2H3,(H,25,26).
What are the key properties of 6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylic acid?
6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylic acid has a molecular weight of 379.39 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 21471330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).