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

C22H18FNO3 — CID 21471535

IUPAC6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carbaldehyde
SMILESCC(C)c1nc(-c2cccc3c2OCO3)cc(-c2ccc(F)cc2)c1C=O
InChIInChI=1S/C22H18FNO3/c1-13(2)21-18(11-25)17(14-6-8-15(23)9-7-14)10-19(24-21)16-4-3-5-20-22(16)27-12-26-20/h3-11,13H,12H2,1-2H3
InChIKeyZPEXJRHXNHJVFW-UHFFFAOYSA-N
MW363.39 g/mol
LogP5.22
Rot. Bonds4

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

6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carbaldehyde (PubChem CID 21471535) has the molecular formula C22H18FNO3 and a molecular weight of 363.39 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carbaldehyde
PubChem CID21471535
Molecular FormulaC22H18FNO3
Molecular Weight363.39 g/mol
Exact Mass363.13
IUPAC Name6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carbaldehyde
SMILESCC(C)c1nc(-c2cccc3c2OCO3)cc(-c2ccc(F)cc2)c1C=O
InChIInChI=1S/C22H18FNO3/c1-13(2)21-18(11-25)17(14-6-8-15(23)9-7-14)10-19(24-21)16-4-3-5-20-22(16)27-12-26-20/h3-11,13H,12H2,1-2H3
InChIKeyZPEXJRHXNHJVFW-UHFFFAOYSA-N
XLogP5.22
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.39
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-carbaldehyde?
The IUPAC name of 6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carbaldehyde (CID 21471535) is 6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carbaldehyde.
What is the SMILES notation for 6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carbaldehyde?
The canonical SMILES for 6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carbaldehyde is CC(C)c1nc(-c2cccc3c2OCO3)cc(-c2ccc(F)cc2)c1C=O.
What is the InChIKey of 6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carbaldehyde?
The InChIKey is ZPEXJRHXNHJVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO3/c1-13(2)21-18(11-25)17(14-6-8-15(23)9-7-14)10-19(24-21)16-4-3-5-20-22(16)27-12-26-20/h3-11,13H,12H2,1-2H3.
What are the key properties of 6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carbaldehyde?
6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carbaldehyde has a molecular weight of 363.39 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 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-carbaldehyde is sourced from PubChem (CID 21471535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).