bis(1,3-benzodioxol-5-ylmethyl) 1-methylpyrrole-2,4-dicarboxylate

C23H19NO8 — CID 10216752

IUPACbis(1,3-benzodioxol-5-ylmethyl) 1-methylpyrrole-2,4-dicarboxylate
SMILESCn1cc(C(=O)OCc2ccc3c(c2)OCO3)cc1C(=O)OCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H19NO8/c1-24-9-16(22(25)27-10-14-2-4-18-20(6-14)31-12-29-18)8-17(24)23(26)28-11-15-3-5-19-21(7-15)32-13-30-19/h2-9H,10-13H2,1H3
InChIKeyKJKANHOYWRBKJH-UHFFFAOYSA-N
MW437.40 g/mol
LogP3.20
Rot. Bonds6

About bis(1,3-benzodioxol-5-ylmethyl) 1-methylpyrrole-2,4-dicarboxylate

bis(1,3-benzodioxol-5-ylmethyl) 1-methylpyrrole-2,4-dicarboxylate (PubChem CID 10216752) has the molecular formula C23H19NO8 and a molecular weight of 437.40 g/mol. Its IUPAC name is bis(1,3-benzodioxol-5-ylmethyl) 1-methylpyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namebis(1,3-benzodioxol-5-ylmethyl) 1-methylpyrrole-2,4-dicarboxylate
PubChem CID10216752
Molecular FormulaC23H19NO8
Molecular Weight437.40 g/mol
Exact Mass437.11
IUPAC Namebis(1,3-benzodioxol-5-ylmethyl) 1-methylpyrrole-2,4-dicarboxylate
SMILESCn1cc(C(=O)OCc2ccc3c(c2)OCO3)cc1C(=O)OCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H19NO8/c1-24-9-16(22(25)27-10-14-2-4-18-20(6-14)31-12-29-18)8-17(24)23(26)28-11-15-3-5-19-21(7-15)32-13-30-19/h2-9H,10-13H2,1H3
InChIKeyKJKANHOYWRBKJH-UHFFFAOYSA-N
XLogP3.20
TPSA94.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 53.20
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) pyridine-3,5-dicarboxylate
CID 69355185
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
bis(1,3-benzodioxol-5-ylmethyl) pyrimidine-4,6-dicarboxylate
CID 10113884
(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556848
1,3-benzodioxol-5-ylmethyl 4-(tetrazol-1-yl)benzoate
CID 7500782
1,3-benzodioxol-5-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate
CID 7377152
1,3-benzodioxol-5-ylmethyl 4-(methylamino)-3-nitrobenzoate
CID 7257393
1,3-benzodioxol-5-ylmethyl 5-bromo-2-hydroxybenzoate
CID 7786393
1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenyl)sulfanylacetate
CID 78762992
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624

Frequently Asked Questions

What is the IUPAC name of bis(1,3-benzodioxol-5-ylmethyl) 1-methylpyrrole-2,4-dicarboxylate?
The IUPAC name of bis(1,3-benzodioxol-5-ylmethyl) 1-methylpyrrole-2,4-dicarboxylate (CID 10216752) is bis(1,3-benzodioxol-5-ylmethyl) 1-methylpyrrole-2,4-dicarboxylate.
What is the SMILES notation for bis(1,3-benzodioxol-5-ylmethyl) 1-methylpyrrole-2,4-dicarboxylate?
The canonical SMILES for bis(1,3-benzodioxol-5-ylmethyl) 1-methylpyrrole-2,4-dicarboxylate is Cn1cc(C(=O)OCc2ccc3c(c2)OCO3)cc1C(=O)OCc1ccc2c(c1)OCO2.
What is the InChIKey of bis(1,3-benzodioxol-5-ylmethyl) 1-methylpyrrole-2,4-dicarboxylate?
The InChIKey is KJKANHOYWRBKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO8/c1-24-9-16(22(25)27-10-14-2-4-18-20(6-14)31-12-29-18)8-17(24)23(26)28-11-15-3-5-19-21(7-15)32-13-30-19/h2-9H,10-13H2,1H3.
What are the key properties of bis(1,3-benzodioxol-5-ylmethyl) 1-methylpyrrole-2,4-dicarboxylate?
bis(1,3-benzodioxol-5-ylmethyl) 1-methylpyrrole-2,4-dicarboxylate has a molecular weight of 437.40 g/mol, XLogP of 3.20, 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) 1-methylpyrrole-2,4-dicarboxylate is sourced from PubChem (CID 10216752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).