2-[2-(2-ethoxy-2-oxoethyl)-5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-4H-pyridin-3-yl]acetic acid

C20H22N2O8 — CID 18360779

IUPAC2-[2-(2-ethoxy-2-oxoethyl)-5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-4H-pyridin-3-yl]acetic acid
SMILESCCOC(=O)CC1=C(CC(=O)O)CC(C(=O)OC)=C(C)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O8/c1-4-30-19(25)11-17-13(10-18(23)24)9-16(20(26)29-3)12(2)21(17)14-5-7-15(8-6-14)22(27)28/h5-8H,4,9-11H2,1-3H3,(H,23,24)
InChIKeyFDTGEEOUBRWKEO-UHFFFAOYSA-N
MW418.40 g/mol
LogP2.93
Rot. Bonds8

About 2-[2-(2-ethoxy-2-oxoethyl)-5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-4H-pyridin-3-yl]acetic acid

2-[2-(2-ethoxy-2-oxoethyl)-5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-4H-pyridin-3-yl]acetic acid (PubChem CID 18360779) has the molecular formula C20H22N2O8 and a molecular weight of 418.40 g/mol. Its IUPAC name is 2-[2-(2-ethoxy-2-oxoethyl)-5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-4H-pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-ethoxy-2-oxoethyl)-5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-4H-pyridin-3-yl]acetic acid
PubChem CID18360779
Molecular FormulaC20H22N2O8
Molecular Weight418.40 g/mol
Exact Mass418.14
IUPAC Name2-[2-(2-ethoxy-2-oxoethyl)-5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-4H-pyridin-3-yl]acetic acid
SMILESCCOC(=O)CC1=C(CC(=O)O)CC(C(=O)OC)=C(C)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O8/c1-4-30-19(25)11-17-13(10-18(23)24)9-16(20(26)29-3)12(2)21(17)14-5-7-15(8-6-14)22(27)28/h5-8H,4,9-11H2,1-3H3,(H,23,24)
InChIKeyFDTGEEOUBRWKEO-UHFFFAOYSA-N
XLogP2.93
TPSA136.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
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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Related Compounds

Diethyl 6-methyl-1-(4-nitrophenyl)-2-oxo-1,2-di-hydropyridine-3,5-dicarboxylate
CID 129758228
Ethyl 2-(4-nitroanilino)cyclohex-1-ene-1-carboxylate
CID 319574
2,4-Dimethyl-1-(4-nitrophenyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid
CID 335622
Ethyl 2,4-dimethyl-1-(4-nitrophenyl)-6-oxopyridine-3-carboxylate
CID 11638259
Ethyl 2,4-dimethyl-1-(3-nitrophenyl)-6-oxopyridine-3-carboxylate
CID 11695373
dimethyl 2,6-dimethyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 20068869
3,5-Diethyl 1,4-dihydro-2,6-dimethyl-1-(4-nitrophenyl)-4-oxo-3,5-pyridinedicarboxylate
CID 21515602
2,6-dimethyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 23325418
5-ethoxycarbonyl-2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 70416142
2-[2-(2-ethoxy-2-oxoethyl)-5-methoxycarbonyl-6-methyl-4-nitro-1-phenyl-4H-pyridin-3-yl]acetic acid
CID 88118384
dimethyl 2,6-dimethyl-4-nitro-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 140983490
5-O-ethyl 3-O-methyl 2-methyl-1-(4-nitrophenyl)-6-oxopyridine-3,5-dicarboxylate
CID 172807080

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethoxy-2-oxoethyl)-5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-4H-pyridin-3-yl]acetic acid?
The IUPAC name of 2-[2-(2-ethoxy-2-oxoethyl)-5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-4H-pyridin-3-yl]acetic acid (CID 18360779) is 2-[2-(2-ethoxy-2-oxoethyl)-5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-4H-pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-ethoxy-2-oxoethyl)-5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-4H-pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[2-(2-ethoxy-2-oxoethyl)-5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-4H-pyridin-3-yl]acetic acid is CCOC(=O)CC1=C(CC(=O)O)CC(C(=O)OC)=C(C)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-(2-ethoxy-2-oxoethyl)-5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-4H-pyridin-3-yl]acetic acid?
The InChIKey is FDTGEEOUBRWKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O8/c1-4-30-19(25)11-17-13(10-18(23)24)9-16(20(26)29-3)12(2)21(17)14-5-7-15(8-6-14)22(27)28/h5-8H,4,9-11H2,1-3H3,(H,23,24).
What are the key properties of 2-[2-(2-ethoxy-2-oxoethyl)-5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-4H-pyridin-3-yl]acetic acid?
2-[2-(2-ethoxy-2-oxoethyl)-5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-4H-pyridin-3-yl]acetic acid has a molecular weight of 418.40 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethoxy-2-oxoethyl)-5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-4H-pyridin-3-yl]acetic acid is sourced from PubChem (CID 18360779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).