[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate

C20H22N2O6 — CID 46789636

IUPAC[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate
SMILESCc1ccc(C)c(OCCC(=O)OC(C)C(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H22N2O6/c1-13-7-8-14(2)18(11-13)27-10-9-19(23)28-15(3)20(24)21-16-5-4-6-17(12-16)22(25)26/h4-8,11-12,15H,9-10H2,1-3H3,(H,21,24)
InChIKeyIFEOZNNAZNOWNE-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.55
Rot. Bonds8

About [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate

[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate (PubChem CID 46789636) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate.

Molecular Properties

Compound Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate
PubChem CID46789636
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate
SMILESCc1ccc(C)c(OCCC(=O)OC(C)C(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H22N2O6/c1-13-7-8-14(2)18(11-13)27-10-9-19(23)28-15(3)20(24)21-16-5-4-6-17(12-16)22(25)26/h4-8,11-12,15H,9-10H2,1-3H3,(H,21,24)
InChIKeyIFEOZNNAZNOWNE-UHFFFAOYSA-N
XLogP3.55
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate 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

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate
CID 40578992
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate
CID 46789645
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770132
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918480
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
CID 55325289
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269570
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55402558
methyl 3-(2-methyl-5-nitrophenoxy)propanoate
CID 43520114
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918508
propan-2-yl 3-(2,5-dimethylphenoxy)propanoate
CID 112722920
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 42901566
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate
CID 7147973

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate?
The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate (CID 46789636) is [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate.
What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate?
The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate is Cc1ccc(C)c(OCCC(=O)OC(C)C(=O)Nc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate?
The InChIKey is IFEOZNNAZNOWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-13-7-8-14(2)18(11-13)27-10-9-19(23)28-15(3)20(24)21-16-5-4-6-17(12-16)22(25)26/h4-8,11-12,15H,9-10H2,1-3H3,(H,21,24).
What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate?
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate has a molecular weight of 386.40 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate is sourced from PubChem (CID 46789636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).