5-chloro-2-[4-(2,5-difluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-2-yl]pyridine;ethane

C22H20ClF2NO2 — CID 178060192

IUPAC5-chloro-2-[4-(2,5-difluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-2-yl]pyridine;ethane
SMILESCC.Cc1cc(F)c(-c2cccc3c2OC(C)(c2ccc(Cl)cn2)O3)cc1F
InChIInChI=1S/C20H14ClF2NO2.C2H6/c1-11-8-16(23)14(9-15(11)22)13-4-3-5-17-19(13)26-20(2,25-17)18-7-6-12(21)10-24-18;1-2/h3-10H,1-2H3;1-2H3
InChIKeyPWYXFPZMIOPHEW-UHFFFAOYSA-N
MW403.86 g/mol
LogP6.66
Rot. Bonds2

About 5-chloro-2-[4-(2,5-difluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-2-yl]pyridine;ethane

5-chloro-2-[4-(2,5-difluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-2-yl]pyridine;ethane (PubChem CID 178060192) has the molecular formula C22H20ClF2NO2 and a molecular weight of 403.86 g/mol. Its IUPAC name is 5-chloro-2-[4-(2,5-difluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-2-yl]pyridine;ethane.

Molecular Properties

Compound Name5-chloro-2-[4-(2,5-difluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-2-yl]pyridine;ethane
PubChem CID178060192
Molecular FormulaC22H20ClF2NO2
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Name5-chloro-2-[4-(2,5-difluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-2-yl]pyridine;ethane
SMILESCC.Cc1cc(F)c(-c2cccc3c2OC(C)(c2ccc(Cl)cn2)O3)cc1F
InChIInChI=1S/C20H14ClF2NO2.C2H6/c1-11-8-16(23)14(9-15(11)22)13-4-3-5-17-19(13)26-20(2,25-17)18-7-6-12(21)10-24-18;1-2/h3-10H,1-2H3;1-2H3
InChIKeyPWYXFPZMIOPHEW-UHFFFAOYSA-N
XLogP6.66
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.86
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carbaldehyde
CID 156813714
3-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-1-azoniabicyclo[2.1.0]pentane;ethane
CID 178060225
2-[[4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167189293
2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,6-trifluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 156813630
1-[2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone;1-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone;1-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone
CID 167670217
2-(4-chloro-2-fluorophenyl)-4-fluoro-2-methyl-1,3-benzodioxole
CID 169090437
2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-5-yl]acetic acid
CID 166020837
(1R,6R)-2-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octane;dihydrochloride
CID 171853022
6-[4-(2,5-difluoro-4-methylphenyl)-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile;ethane
CID 178060420
2-[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-amine
CID 178060287
tert-butyl (4aS,7aR)-1-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazine-4-carboxylate
CID 175861138
2-[[4-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 156813660

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(2,5-difluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-2-yl]pyridine;ethane?
The IUPAC name of 5-chloro-2-[4-(2,5-difluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-2-yl]pyridine;ethane (CID 178060192) is 5-chloro-2-[4-(2,5-difluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-2-yl]pyridine;ethane.
What is the SMILES notation for 5-chloro-2-[4-(2,5-difluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-2-yl]pyridine;ethane?
The canonical SMILES for 5-chloro-2-[4-(2,5-difluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-2-yl]pyridine;ethane is CC.Cc1cc(F)c(-c2cccc3c2OC(C)(c2ccc(Cl)cn2)O3)cc1F.
What is the InChIKey of 5-chloro-2-[4-(2,5-difluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-2-yl]pyridine;ethane?
The InChIKey is PWYXFPZMIOPHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF2NO2.C2H6/c1-11-8-16(23)14(9-15(11)22)13-4-3-5-17-19(13)26-20(2,25-17)18-7-6-12(21)10-24-18;1-2/h3-10H,1-2H3;1-2H3.
What are the key properties of 5-chloro-2-[4-(2,5-difluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-2-yl]pyridine;ethane?
5-chloro-2-[4-(2,5-difluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-2-yl]pyridine;ethane has a molecular weight of 403.86 g/mol, XLogP of 6.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(2,5-difluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-2-yl]pyridine;ethane is sourced from PubChem (CID 178060192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).