dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate

C16H14ClNO6 — CID 607262

IUPACdimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CNC=C(C(=O)OC)C1c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C16H14ClNO6/c1-21-15(19)9-5-18-6-10(16(20)22-2)14(9)8-3-12-13(4-11(8)17)24-7-23-12/h3-6,14,18H,7H2,1-2H3
InChIKeyHZZYPWLHFCUDFG-UHFFFAOYSA-N
MW351.74 g/mol
LogP1.87
Rot. Bonds3

About dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 607262) has the molecular formula C16H14ClNO6 and a molecular weight of 351.74 g/mol. Its IUPAC name is dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID607262
Molecular FormulaC16H14ClNO6
Molecular Weight351.74 g/mol
Exact Mass351.05
IUPAC Namedimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CNC=C(C(=O)OC)C1c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C16H14ClNO6/c1-21-15(19)9-5-18-6-10(16(20)22-2)14(9)8-3-12-13(4-11(8)17)24-7-23-12/h3-6,14,18H,7H2,1-2H3
InChIKeyHZZYPWLHFCUDFG-UHFFFAOYSA-N
XLogP1.87
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.74
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 607262) is dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=CNC=C(C(=O)OC)C1c1cc2c(cc1Cl)OCO2.
What is the InChIKey of dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is HZZYPWLHFCUDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO6/c1-21-15(19)9-5-18-6-10(16(20)22-2)14(9)8-3-12-13(4-11(8)17)24-7-23-12/h3-6,14,18H,7H2,1-2H3.
What are the key properties of dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 351.74 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 607262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).