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

C19H20N2O7 — CID 7729363

IUPAC[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-phenoxybutanoate
SMILESCOc1ccc(NC(=O)COC(=O)CCCOc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O7/c1-26-15-9-10-16(17(12-15)21(24)25)20-18(22)13-28-19(23)8-5-11-27-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,20,22)
InChIKeyARJKIOBYCVCXOP-UHFFFAOYSA-N
MW388.38 g/mol
LogP2.94
Rot. Bonds10

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

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-phenoxybutanoate (PubChem CID 7729363) has the molecular formula C19H20N2O7 and a molecular weight of 388.38 g/mol. Its IUPAC name is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-phenoxybutanoate.

Molecular Properties

Compound Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-phenoxybutanoate
PubChem CID7729363
Molecular FormulaC19H20N2O7
Molecular Weight388.38 g/mol
Exact Mass388.13
IUPAC Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-phenoxybutanoate
SMILESCOc1ccc(NC(=O)COC(=O)CCCOc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O7/c1-26-15-9-10-16(17(12-15)21(24)25)20-18(22)13-28-19(23)8-5-11-27-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,20,22)
InChIKeyARJKIOBYCVCXOP-UHFFFAOYSA-N
XLogP2.94
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenoxypropanoate
CID 9139932
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 42012447
[2-(3-methoxyanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 2588862
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7233372
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798270
N-(4-methoxy-2-nitrophenyl)-2-phenylacetamide
CID 3101369
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate
CID 7147870
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 7147366
N-(4-ethoxy-2-nitrophenyl)-2-phenoxyacetamide
CID 2876934
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
CID 8671882
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841631
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 7146976

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-phenoxybutanoate?
The IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-phenoxybutanoate (CID 7729363) is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-phenoxybutanoate.
What is the SMILES notation for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-phenoxybutanoate?
The canonical SMILES for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-phenoxybutanoate is COc1ccc(NC(=O)COC(=O)CCCOc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-phenoxybutanoate?
The InChIKey is ARJKIOBYCVCXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7/c1-26-15-9-10-16(17(12-15)21(24)25)20-18(22)13-28-19(23)8-5-11-27-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,20,22).
What are the key properties of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-phenoxybutanoate?
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-phenoxybutanoate has a molecular weight of 388.38 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-phenoxybutanoate is sourced from PubChem (CID 7729363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).