[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate

C17H16N2O7 — CID 4151536

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)COc1ccccc1
InChIInChI=1S/C17H16N2O7/c1-24-15-9-12(19(22)23)7-8-14(15)18-16(20)10-26-17(21)11-25-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,18,20)
InChIKeyNQUINTLBCQUMFA-UHFFFAOYSA-N
MW360.32 g/mol
LogP2.16
Rot. Bonds8

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate (PubChem CID 4151536) has the molecular formula C17H16N2O7 and a molecular weight of 360.32 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate
PubChem CID4151536
Molecular FormulaC17H16N2O7
Molecular Weight360.32 g/mol
Exact Mass360.10
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)COc1ccccc1
InChIInChI=1S/C17H16N2O7/c1-24-15-9-12(19(22)23)7-8-14(15)18-16(20)10-26-17(21)11-25-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,18,20)
InChIKeyNQUINTLBCQUMFA-UHFFFAOYSA-N
XLogP2.16
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 52.16
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 [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate 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] 2-(3-methylphenoxy)acetate
CID 7853568
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7997982
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841631
N-(2-methoxy-4-nitrophenyl)-2-(2-methoxyphenoxy)acetamide
CID 7720081
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853551
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524359
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate
CID 7147870
2-phenoxyethyl N-(2-methoxy-4-nitrophenyl)carbamate
CID 4276439
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770646
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 7776690
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 7571856
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8588907

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate (CID 4151536) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate is COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)COc1ccccc1.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate?
The InChIKey is NQUINTLBCQUMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O7/c1-24-15-9-12(19(22)23)7-8-14(15)18-16(20)10-26-17(21)11-25-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,18,20).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate has a molecular weight of 360.32 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate is sourced from PubChem (CID 4151536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).