[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate

C20H22N2O8 — CID 8618904

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
SMILESCCOCc1cc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)ccc1OC
InChIInChI=1S/C20H22N2O8/c1-4-29-11-14-9-13(5-8-17(14)27-2)20(24)30-12-19(23)21-16-7-6-15(22(25)26)10-18(16)28-3/h5-10H,4,11-12H2,1-3H3,(H,21,23)
InChIKeyNUTLVOOQWIGRPQ-UHFFFAOYSA-N
MW418.40 g/mol
LogP2.94
Rot. Bonds10

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate (PubChem CID 8618904) has the molecular formula C20H22N2O8 and a molecular weight of 418.40 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
PubChem CID8618904
Molecular FormulaC20H22N2O8
Molecular Weight418.40 g/mol
Exact Mass418.14
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
SMILESCCOCc1cc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)ccc1OC
InChIInChI=1S/C20H22N2O8/c1-4-29-11-14-9-13(5-8-17(14)27-2)20(24)30-12-19(23)21-16-7-6-15(22(25)26)10-18(16)28-3/h5-10H,4,11-12H2,1-3H3,(H,21,23)
InChIKeyNUTLVOOQWIGRPQ-UHFFFAOYSA-N
XLogP2.94
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 52.94
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'}

Analyze [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
CID 30305797
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8508080
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788460
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 4828826
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656547
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7587008
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619256
[2-(4-carbamoylanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8618837
3-ethoxy-N-(2-methoxy-4-nitrophenyl)propanamide
CID 2975776
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7847523
butyl 4-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzoate
CID 7984528
[2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903841

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate (CID 8618904) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate is CCOCc1cc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)ccc1OC.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate?
The InChIKey is NUTLVOOQWIGRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O8/c1-4-29-11-14-9-13(5-8-17(14)27-2)20(24)30-12-19(23)21-16-7-6-15(22(25)26)10-18(16)28-3/h5-10H,4,11-12H2,1-3H3,(H,21,23).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate has a molecular weight of 418.40 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate is sourced from PubChem (CID 8618904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).