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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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).