4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

C16H13F2NO6 — CID 67829745

IUPAC4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc3c(c2)OC(F)(F)O3)C(C(=O)O)=C(C)N1
InChIInChI=1S/C16H13F2NO6/c1-6-11(14(20)21)13(12(15(22)23)7(2)19-6)8-3-4-9-10(5-8)25-16(17,18)24-9/h3-5,13,19H,1-2H3,(H,20,21)(H,22,23)
InChIKeyJGVTYEJORWPDBB-UHFFFAOYSA-N
MW353.28 g/mol
LogP2.41
Rot. Bonds3

About 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 67829745) has the molecular formula C16H13F2NO6 and a molecular weight of 353.28 g/mol. Its IUPAC name is 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID67829745
Molecular FormulaC16H13F2NO6
Molecular Weight353.28 g/mol
Exact Mass353.07
IUPAC Name4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc3c(c2)OC(F)(F)O3)C(C(=O)O)=C(C)N1
InChIInChI=1S/C16H13F2NO6/c1-6-11(14(20)21)13(12(15(22)23)7(2)19-6)8-3-4-9-10(5-8)25-16(17,18)24-9/h3-5,13,19H,1-2H3,(H,20,21)(H,22,23)
InChIKeyJGVTYEJORWPDBB-UHFFFAOYSA-N
XLogP2.41
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 67829745) is 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2ccc3c(c2)OC(F)(F)O3)C(C(=O)O)=C(C)N1.
What is the InChIKey of 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is JGVTYEJORWPDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO6/c1-6-11(14(20)21)13(12(15(22)23)7(2)19-6)8-3-4-9-10(5-8)25-16(17,18)24-9/h3-5,13,19H,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 353.28 g/mol, XLogP of 2.41, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 67829745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).