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

C23H18Br2FNO2 — CID 15099557

IUPAC6-(1,3-benzodioxol-4-yl)-3-(2,2-dibromoethenyl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine
SMILESCC(C)c1nc(-c2cccc3c2OCO3)cc(-c2ccc(F)cc2)c1C=C(Br)Br
InChIInChI=1S/C23H18Br2FNO2/c1-13(2)22-18(11-21(24)25)17(14-6-8-15(26)9-7-14)10-19(27-22)16-4-3-5-20-23(16)29-12-28-20/h3-11,13H,12H2,1-2H3
InChIKeySWRVVCWBEOQGTM-UHFFFAOYSA-N
MW519.21 g/mol
LogP7.49
Rot. Bonds4

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

6-(1,3-benzodioxol-4-yl)-3-(2,2-dibromoethenyl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine (PubChem CID 15099557) has the molecular formula C23H18Br2FNO2 and a molecular weight of 519.21 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-4-yl)-3-(2,2-dibromoethenyl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-4-yl)-3-(2,2-dibromoethenyl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine
PubChem CID15099557
Molecular FormulaC23H18Br2FNO2
Molecular Weight519.21 g/mol
Exact Mass516.97
IUPAC Name6-(1,3-benzodioxol-4-yl)-3-(2,2-dibromoethenyl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine
SMILESCC(C)c1nc(-c2cccc3c2OCO3)cc(-c2ccc(F)cc2)c1C=C(Br)Br
InChIInChI=1S/C23H18Br2FNO2/c1-13(2)22-18(11-21(24)25)17(14-6-8-15(26)9-7-14)10-19(27-22)16-4-3-5-20-23(16)29-12-28-20/h3-11,13H,12H2,1-2H3
InChIKeySWRVVCWBEOQGTM-UHFFFAOYSA-N
XLogP7.49
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.21
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-(1,3-benzodioxol-4-yl)-3-(2,2-dibromoethenyl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine with MolForge

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Related Compounds

3-(2,2-dibromoethenyl)-4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-ylpyridine
CID 15099568
3-ethenyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-ylpyridine
CID 19867626
4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-6-phenyl-2-propan-2-ylpyridine
CID 142622578
2-(4-fluorophenyl)-6-propan-2-ylbenzaldehyde
CID 19004465
(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 70363237
2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-fluorophenol
CID 63068178
[4-(4-fluorophenyl)-2-propan-2-yl-6-thiophen-2-yl-3-pyridinyl]methanol
CID 15099529
2-[1-(1,3-benzodioxol-4-yl)ethylamino]ethanol
CID 167758357
2-[4-(1,3-benzodioxol-4-yl)phenyl]-2-methoxyacetic acid
CID 167948703
9-fluoro-4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine
CID 21362649
[9-(4-fluorophenyl)-8-(hydroxymethyl)benzo[g][1,3]benzodioxol-7-yl]methanol
CID 19353365
4-(2-methylphenyl)-1,3-benzodioxole
CID 22344656

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-4-yl)-3-(2,2-dibromoethenyl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine?
The IUPAC name of 6-(1,3-benzodioxol-4-yl)-3-(2,2-dibromoethenyl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine (CID 15099557) is 6-(1,3-benzodioxol-4-yl)-3-(2,2-dibromoethenyl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine.
What is the SMILES notation for 6-(1,3-benzodioxol-4-yl)-3-(2,2-dibromoethenyl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine?
The canonical SMILES for 6-(1,3-benzodioxol-4-yl)-3-(2,2-dibromoethenyl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine is CC(C)c1nc(-c2cccc3c2OCO3)cc(-c2ccc(F)cc2)c1C=C(Br)Br.
What is the InChIKey of 6-(1,3-benzodioxol-4-yl)-3-(2,2-dibromoethenyl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine?
The InChIKey is SWRVVCWBEOQGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Br2FNO2/c1-13(2)22-18(11-21(24)25)17(14-6-8-15(26)9-7-14)10-19(27-22)16-4-3-5-20-23(16)29-12-28-20/h3-11,13H,12H2,1-2H3.
What are the key properties of 6-(1,3-benzodioxol-4-yl)-3-(2,2-dibromoethenyl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine?
6-(1,3-benzodioxol-4-yl)-3-(2,2-dibromoethenyl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine has a molecular weight of 519.21 g/mol, XLogP of 7.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-4-yl)-3-(2,2-dibromoethenyl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine is sourced from PubChem (CID 15099557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).