[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate

C21H22ClN3O8 — CID 35660599

IUPAC[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate
SMILESCCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1OCC
InChIInChI=1S/C21H22ClN3O8/c1-3-31-17-8-5-13(9-18(17)32-4-2)21(28)23-11-20(27)33-12-19(26)24-16-10-14(25(29)30)6-7-15(16)22/h5-10H,3-4,11-12H2,1-2H3,(H,23,28)(H,24,26)
InChIKeyHXXJLHLVJRDZMS-UHFFFAOYSA-N
MW479.87 g/mol
LogP2.96
Rot. Bonds11

About [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate (PubChem CID 35660599) has the molecular formula C21H22ClN3O8 and a molecular weight of 479.87 g/mol. Its IUPAC name is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate
PubChem CID35660599
Molecular FormulaC21H22ClN3O8
Molecular Weight479.87 g/mol
Exact Mass479.11
IUPAC Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate
SMILESCCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1OCC
InChIInChI=1S/C21H22ClN3O8/c1-3-31-17-8-5-13(9-18(17)32-4-2)21(28)23-11-20(27)33-12-19(26)24-16-10-14(25(29)30)6-7-15(16)22/h5-10H,3-4,11-12H2,1-2H3,(H,23,28)(H,24,26)
InChIKeyHXXJLHLVJRDZMS-UHFFFAOYSA-N
XLogP2.96
TPSA146.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.87
LogP ≤ 52.96
H-Bond Donors ≤ 52
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-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate 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-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate
CID 29154774
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7878304
[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 41219983
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335306
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 35777615
[2-oxo-2-(4-phenylanilino)ethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate
CID 29197914
N'-(2-chloro-5-nitrobenzoyl)-4-ethoxy-3-methoxybenzohydrazide
CID 9439884
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335268
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 7908854
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 35987746
N-(2-chloro-5-nitrophenyl)-2-(2-methoxy-4-methylphenoxy)acetamide
CID 17359240
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate?
The IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate (CID 35660599) is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate.
What is the SMILES notation for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate?
The canonical SMILES for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate is CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1OCC.
What is the InChIKey of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate?
The InChIKey is HXXJLHLVJRDZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O8/c1-3-31-17-8-5-13(9-18(17)32-4-2)21(28)23-11-20(27)33-12-19(26)24-16-10-14(25(29)30)6-7-15(16)22/h5-10H,3-4,11-12H2,1-2H3,(H,23,28)(H,24,26).
What are the key properties of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate?
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate has a molecular weight of 479.87 g/mol, XLogP of 2.96, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate is sourced from PubChem (CID 35660599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).