diethyl 1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

C25H26N2O7 — CID 4615596

IUPACdiethyl 1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OCC)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H26N2O7/c1-4-33-24(28)21-15-26(14-17-6-12-20(32-3)13-7-17)16-22(25(29)34-5-2)23(21)18-8-10-19(11-9-18)27(30)31/h6-13,15-16,23H,4-5,14H2,1-3H3
InChIKeyYUSNQAZMMKQOQU-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.10
Rot. Bonds9

About diethyl 1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

diethyl 1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 4615596) has the molecular formula C25H26N2O7 and a molecular weight of 466.49 g/mol. Its IUPAC name is diethyl 1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID4615596
Molecular FormulaC25H26N2O7
Molecular Weight466.49 g/mol
Exact Mass466.17
IUPAC Namediethyl 1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OCC)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H26N2O7/c1-4-33-24(28)21-15-26(14-17-6-12-20(32-3)13-7-17)16-22(25(29)34-5-2)23(21)18-8-10-19(11-9-18)27(30)31/h6-13,15-16,23H,4-5,14H2,1-3H3
InChIKeyYUSNQAZMMKQOQU-UHFFFAOYSA-N
XLogP4.10
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 diethyl 1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (CID 4615596) is diethyl 1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OCC)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of diethyl 1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is YUSNQAZMMKQOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7/c1-4-33-24(28)21-15-26(14-17-6-12-20(32-3)13-7-17)16-22(25(29)34-5-2)23(21)18-8-10-19(11-9-18)27(30)31/h6-13,15-16,23H,4-5,14H2,1-3H3.
What are the key properties of diethyl 1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
diethyl 1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 466.49 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 4615596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).