bis(1,3-benzodioxol-5-ylmethyl) pyridine-3,5-dicarboxylate

C23H17NO8 — CID 69355185

IUPACbis(1,3-benzodioxol-5-ylmethyl) pyridine-3,5-dicarboxylate
SMILESO=C(OCc1ccc2c(c1)OCO2)c1cncc(C(=O)OCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H17NO8/c25-22(27-10-14-1-3-18-20(5-14)31-12-29-18)16-7-17(9-24-8-16)23(26)28-11-15-2-4-19-21(6-15)32-13-30-19/h1-9H,10-13H2
InChIKeyZHWHRNLGRUMHPN-UHFFFAOYSA-N
MW435.39 g/mol
LogP3.25
Rot. Bonds6

About bis(1,3-benzodioxol-5-ylmethyl) pyridine-3,5-dicarboxylate

bis(1,3-benzodioxol-5-ylmethyl) pyridine-3,5-dicarboxylate (PubChem CID 69355185) has the molecular formula C23H17NO8 and a molecular weight of 435.39 g/mol. Its IUPAC name is bis(1,3-benzodioxol-5-ylmethyl) pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(1,3-benzodioxol-5-ylmethyl) pyridine-3,5-dicarboxylate
PubChem CID69355185
Molecular FormulaC23H17NO8
Molecular Weight435.39 g/mol
Exact Mass435.10
IUPAC Namebis(1,3-benzodioxol-5-ylmethyl) pyridine-3,5-dicarboxylate
SMILESO=C(OCc1ccc2c(c1)OCO2)c1cncc(C(=O)OCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H17NO8/c25-22(27-10-14-1-3-18-20(5-14)31-12-29-18)16-7-17(9-24-8-16)23(26)28-11-15-2-4-19-21(6-15)32-13-30-19/h1-9H,10-13H2
InChIKeyZHWHRNLGRUMHPN-UHFFFAOYSA-N
XLogP3.25
TPSA102.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate
CID 7891886
1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate
CID 6459912
bis(1,3-benzodioxol-5-ylmethyl) pyrimidine-4,6-dicarboxylate
CID 10113884
bis(1,3-benzodioxol-5-ylmethyl) 1-methylpyrrole-2,4-dicarboxylate
CID 10216752
(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556848
3-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-3,5-dicarboxamide
CID 69355147
1,3-benzodioxol-5-ylmethyl 4-(tetrazol-1-yl)benzoate
CID 7500782
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
dibenzyl pyridine-3,5-dicarboxylate
CID 71230133
(3,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841805
1,3-benzodioxol-5-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate
CID 7377152
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-methoxypropyl)pyridine-3,5-dicarboxamide
CID 109103588

Frequently Asked Questions

What is the IUPAC name of bis(1,3-benzodioxol-5-ylmethyl) pyridine-3,5-dicarboxylate?
The IUPAC name of bis(1,3-benzodioxol-5-ylmethyl) pyridine-3,5-dicarboxylate (CID 69355185) is bis(1,3-benzodioxol-5-ylmethyl) pyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(1,3-benzodioxol-5-ylmethyl) pyridine-3,5-dicarboxylate?
The canonical SMILES for bis(1,3-benzodioxol-5-ylmethyl) pyridine-3,5-dicarboxylate is O=C(OCc1ccc2c(c1)OCO2)c1cncc(C(=O)OCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of bis(1,3-benzodioxol-5-ylmethyl) pyridine-3,5-dicarboxylate?
The InChIKey is ZHWHRNLGRUMHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO8/c25-22(27-10-14-1-3-18-20(5-14)31-12-29-18)16-7-17(9-24-8-16)23(26)28-11-15-2-4-19-21(6-15)32-13-30-19/h1-9H,10-13H2.
What are the key properties of bis(1,3-benzodioxol-5-ylmethyl) pyridine-3,5-dicarboxylate?
bis(1,3-benzodioxol-5-ylmethyl) pyridine-3,5-dicarboxylate has a molecular weight of 435.39 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-benzodioxol-5-ylmethyl) pyridine-3,5-dicarboxylate is sourced from PubChem (CID 69355185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).