diethyl 1-(2-ethoxyphenyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

C27H30N2O7 — CID 3021448

IUPACdiethyl 1-(2-ethoxyphenyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2OCC)C(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H30N2O7/c1-6-34-22-15-10-9-14-21(22)28-17(4)23(26(30)35-7-2)25(24(18(28)5)27(31)36-8-3)19-12-11-13-20(16-19)29(32)33/h9-16,25H,6-8H2,1-5H3
InChIKeyRAPBWVAVONLHDH-UHFFFAOYSA-N
MW494.54 g/mol
LogP5.27
Rot. Bonds9

About diethyl 1-(2-ethoxyphenyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

diethyl 1-(2-ethoxyphenyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 3021448) has the molecular formula C27H30N2O7 and a molecular weight of 494.54 g/mol. Its IUPAC name is diethyl 1-(2-ethoxyphenyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(2-ethoxyphenyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID3021448
Molecular FormulaC27H30N2O7
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Namediethyl 1-(2-ethoxyphenyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2OCC)C(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H30N2O7/c1-6-34-22-15-10-9-14-21(22)28-17(4)23(26(30)35-7-2)25(24(18(28)5)27(31)36-8-3)19-12-11-13-20(16-19)29(32)33/h9-16,25H,6-8H2,1-5H3
InChIKeyRAPBWVAVONLHDH-UHFFFAOYSA-N
XLogP5.27
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 55.27
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-(2-ethoxyphenyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 1-(2-ethoxyphenyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (CID 3021448) is diethyl 1-(2-ethoxyphenyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-(2-ethoxyphenyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-(2-ethoxyphenyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N(c2ccccc2OCC)C(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of diethyl 1-(2-ethoxyphenyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is RAPBWVAVONLHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O7/c1-6-34-22-15-10-9-14-21(22)28-17(4)23(26(30)35-7-2)25(24(18(28)5)27(31)36-8-3)19-12-11-13-20(16-19)29(32)33/h9-16,25H,6-8H2,1-5H3.
What are the key properties of diethyl 1-(2-ethoxyphenyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
diethyl 1-(2-ethoxyphenyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 494.54 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(2-ethoxyphenyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 3021448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).