4-[(2,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)-5-oxomorpholine-2-carboxylic acid

C20H20N2O8 — CID 174188144

IUPAC4-[(2,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)-5-oxomorpholine-2-carboxylic acid
SMILESCOc1ccc(CN2C(=O)COC(C(=O)O)C2c2ccc([N+](=O)[O-])cc2)c(OC)c1
InChIInChI=1S/C20H20N2O8/c1-28-15-8-5-13(16(9-15)29-2)10-21-17(23)11-30-19(20(24)25)18(21)12-3-6-14(7-4-12)22(26)27/h3-9,18-19H,10-11H2,1-2H3,(H,24,25)
InChIKeyYRZIUIGPJSRUQN-UHFFFAOYSA-N
MW416.39 g/mol
LogP2.17
Rot. Bonds7

About 4-[(2,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)-5-oxomorpholine-2-carboxylic acid

4-[(2,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)-5-oxomorpholine-2-carboxylic acid (PubChem CID 174188144) has the molecular formula C20H20N2O8 and a molecular weight of 416.39 g/mol. Its IUPAC name is 4-[(2,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)-5-oxomorpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)-5-oxomorpholine-2-carboxylic acid
PubChem CID174188144
Molecular FormulaC20H20N2O8
Molecular Weight416.39 g/mol
Exact Mass416.12
IUPAC Name4-[(2,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)-5-oxomorpholine-2-carboxylic acid
SMILESCOc1ccc(CN2C(=O)COC(C(=O)O)C2c2ccc([N+](=O)[O-])cc2)c(OC)c1
InChIInChI=1S/C20H20N2O8/c1-28-15-8-5-13(16(9-15)29-2)10-21-17(23)11-30-19(20(24)25)18(21)12-3-6-14(7-4-12)22(26)27/h3-9,18-19H,10-11H2,1-2H3,(H,24,25)
InChIKeyYRZIUIGPJSRUQN-UHFFFAOYSA-N
XLogP2.17
TPSA128.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(2,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)-5-oxomorpholine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)-5-oxomorpholine-2-carboxylic acid?
The IUPAC name of 4-[(2,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)-5-oxomorpholine-2-carboxylic acid (CID 174188144) is 4-[(2,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)-5-oxomorpholine-2-carboxylic acid.
What is the SMILES notation for 4-[(2,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)-5-oxomorpholine-2-carboxylic acid?
The canonical SMILES for 4-[(2,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)-5-oxomorpholine-2-carboxylic acid is COc1ccc(CN2C(=O)COC(C(=O)O)C2c2ccc([N+](=O)[O-])cc2)c(OC)c1.
What is the InChIKey of 4-[(2,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)-5-oxomorpholine-2-carboxylic acid?
The InChIKey is YRZIUIGPJSRUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O8/c1-28-15-8-5-13(16(9-15)29-2)10-21-17(23)11-30-19(20(24)25)18(21)12-3-6-14(7-4-12)22(26)27/h3-9,18-19H,10-11H2,1-2H3,(H,24,25).
What are the key properties of 4-[(2,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)-5-oxomorpholine-2-carboxylic acid?
4-[(2,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)-5-oxomorpholine-2-carboxylic acid has a molecular weight of 416.39 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)-5-oxomorpholine-2-carboxylic acid is sourced from PubChem (CID 174188144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).