5-O-(1,3-benzodioxol-5-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C24H22N2O8 — CID 46888040

IUPAC5-O-(1,3-benzodioxol-5-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc3c(c2)OCO3)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H22N2O8/c1-13-20(23(27)31-3)22(16-5-4-6-17(10-16)26(29)30)21(14(2)25-13)24(28)32-11-15-7-8-18-19(9-15)34-12-33-18/h4-10,22,25H,11-12H2,1-3H3
InChIKeyBLGMHJNMFMHBPM-UHFFFAOYSA-N
MW466.45 g/mol
LogP3.47
Rot. Bonds6

About 5-O-(1,3-benzodioxol-5-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-(1,3-benzodioxol-5-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 46888040) has the molecular formula C24H22N2O8 and a molecular weight of 466.45 g/mol. Its IUPAC name is 5-O-(1,3-benzodioxol-5-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-(1,3-benzodioxol-5-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID46888040
Molecular FormulaC24H22N2O8
Molecular Weight466.45 g/mol
Exact Mass466.14
IUPAC Name5-O-(1,3-benzodioxol-5-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc3c(c2)OCO3)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H22N2O8/c1-13-20(23(27)31-3)22(16-5-4-6-17(10-16)26(29)30)21(14(2)25-13)24(28)32-11-15-7-8-18-19(9-15)34-12-33-18/h4-10,22,25H,11-12H2,1-3H3
InChIKeyBLGMHJNMFMHBPM-UHFFFAOYSA-N
XLogP3.47
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-(1,3-benzodioxol-5-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-(1,3-benzodioxol-5-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 46888040) is 5-O-(1,3-benzodioxol-5-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-(1,3-benzodioxol-5-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-(1,3-benzodioxol-5-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc3c(c2)OCO3)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-O-(1,3-benzodioxol-5-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is BLGMHJNMFMHBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O8/c1-13-20(23(27)31-3)22(16-5-4-6-17(10-16)26(29)30)21(14(2)25-13)24(28)32-11-15-7-8-18-19(9-15)34-12-33-18/h4-10,22,25H,11-12H2,1-3H3.
What are the key properties of 5-O-(1,3-benzodioxol-5-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-(1,3-benzodioxol-5-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 466.45 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(1,3-benzodioxol-5-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 46888040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).