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

C20H20N2O8 — CID 10158828

IUPAC3-O-methyl 5-O-(2-oxooxolan-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCOC2=O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20N2O8/c1-10-15(19(24)28-3)17(12-5-4-6-13(9-12)22(26)27)16(11(2)21-10)20(25)30-14-7-8-29-18(14)23/h4-6,9,14,17,21H,7-8H2,1-3H3
InChIKeySPODGVVBGKHAMO-UHFFFAOYSA-N
MW416.39 g/mol
LogP1.86
Rot. Bonds5

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

3-O-methyl 5-O-(2-oxooxolan-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10158828) has the molecular formula C20H20N2O8 and a molecular weight of 416.39 g/mol. Its IUPAC name is 3-O-methyl 5-O-(2-oxooxolan-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-(2-oxooxolan-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10158828
Molecular FormulaC20H20N2O8
Molecular Weight416.39 g/mol
Exact Mass416.12
IUPAC Name3-O-methyl 5-O-(2-oxooxolan-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCOC2=O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20N2O8/c1-10-15(19(24)28-3)17(12-5-4-6-13(9-12)22(26)27)16(11(2)21-10)20(25)30-14-7-8-29-18(14)23/h4-6,9,14,17,21H,7-8H2,1-3H3
InChIKeySPODGVVBGKHAMO-UHFFFAOYSA-N
XLogP1.86
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 3-O-methyl 5-O-(2-oxooxolan-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-(2-oxooxolan-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 10158828) is 3-O-methyl 5-O-(2-oxooxolan-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-(2-oxooxolan-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-(2-oxooxolan-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCOC2=O)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-methyl 5-O-(2-oxooxolan-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is SPODGVVBGKHAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O8/c1-10-15(19(24)28-3)17(12-5-4-6-13(9-12)22(26)27)16(11(2)21-10)20(25)30-14-7-8-29-18(14)23/h4-6,9,14,17,21H,7-8H2,1-3H3.
What are the key properties of 3-O-methyl 5-O-(2-oxooxolan-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-(2-oxooxolan-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 416.39 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-(2-oxooxolan-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10158828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).