bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate

C25H32N2O8 — CID 14686765

IUPACbis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
SMILESCCCOCCOC(=O)c1c(C)nc(C)c(C(=O)OCCOCCC)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H32N2O8/c1-5-10-32-12-14-34-24(28)21-17(3)26-18(4)22(25(29)35-15-13-33-11-6-2)23(21)19-8-7-9-20(16-19)27(30)31/h7-9,16H,5-6,10-15H2,1-4H3
InChIKeyLRQXIOSXCAXKER-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.44
Rot. Bonds14

About bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate

bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate (PubChem CID 14686765) has the molecular formula C25H32N2O8 and a molecular weight of 488.54 g/mol. Its IUPAC name is bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
PubChem CID14686765
Molecular FormulaC25H32N2O8
Molecular Weight488.54 g/mol
Exact Mass488.22
IUPAC Namebis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
SMILESCCCOCCOC(=O)c1c(C)nc(C)c(C(=O)OCCOCCC)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H32N2O8/c1-5-10-32-12-14-34-24(28)21-17(3)26-18(4)22(25(29)35-15-13-33-11-6-2)23(21)19-8-7-9-20(16-19)27(30)31/h7-9,16H,5-6,10-15H2,1-4H3
InChIKeyLRQXIOSXCAXKER-UHFFFAOYSA-N
XLogP4.44
TPSA127.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-propoxyethyl 5-(2-hydroxy-4,4,5,5-tetramethyl-1,3,2-dioxaphospholan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate
CID 56623023
dibutoxy-[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxyphosphanium
CID 56635458
[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxy-bis(prop-2-enoxy)phosphanium
CID 56616935
3-O-(2-methoxyethyl) 5-O-(3-phenylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 139592469
5-O-methyl 3-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 13219230
2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid;methanol
CID 158238008
2-hydroxyethyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7H-furo[3,4-b]pyridine-3-carboxylate
CID 13219259
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
3-O-ethyl 5-O-methyl 2-(2-aminoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 10071515
5-O-methyl 3-O-(oxolan-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 22898671
di(hexan-3-yloxy)-hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]phosphanium
CID 56624238
ethyl 2-methyl-6-(3-nitrophenyl)pyridine-3-carboxylate
CID 115917495

Frequently Asked Questions

What is the IUPAC name of bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate?
The IUPAC name of bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate (CID 14686765) is bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate?
The canonical SMILES for bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate is CCCOCCOC(=O)c1c(C)nc(C)c(C(=O)OCCOCCC)c1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate?
The InChIKey is LRQXIOSXCAXKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O8/c1-5-10-32-12-14-34-24(28)21-17(3)26-18(4)22(25(29)35-15-13-33-11-6-2)23(21)19-8-7-9-20(16-19)27(30)31/h7-9,16H,5-6,10-15H2,1-4H3.
What are the key properties of bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate?
bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate has a molecular weight of 488.54 g/mol, XLogP of 4.44, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate is sourced from PubChem (CID 14686765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).