[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate

C19H20N2O7 — CID 29143794

IUPAC[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
SMILESCOc1ccc(OCCC(=O)OCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H20N2O7/c1-13-3-4-14(11-17(13)21(24)25)20-18(22)12-28-19(23)9-10-27-16-7-5-15(26-2)6-8-16/h3-8,11H,9-10,12H2,1-2H3,(H,20,22)
InChIKeyCVNJVJOVWXXIGM-UHFFFAOYSA-N
MW388.38 g/mol
LogP2.86
Rot. Bonds9

About [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate (PubChem CID 29143794) has the molecular formula C19H20N2O7 and a molecular weight of 388.38 g/mol. Its IUPAC name is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
PubChem CID29143794
Molecular FormulaC19H20N2O7
Molecular Weight388.38 g/mol
Exact Mass388.13
IUPAC Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
SMILESCOc1ccc(OCCC(=O)OCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H20N2O7/c1-13-3-4-14(11-17(13)21(24)25)20-18(22)12-28-19(23)9-10-27-16-7-5-15(26-2)6-8-16/h3-8,11H,9-10,12H2,1-2H3,(H,20,22)
InChIKeyCVNJVJOVWXXIGM-UHFFFAOYSA-N
XLogP2.86
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.86
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'}

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 9139564
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 7146976
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-[4-(2-methoxyphenoxy)anilino]-5-oxopentanoate
CID 17258530
N-(4-methyl-3-nitrophenyl)-2-(4-nitrophenoxy)acetamide
CID 2632419
[2-(4-bromoanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
CID 2358586
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531055
[2-(4-methoxyanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 9329071
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 40618321
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 30906217
dimethyl 5-[[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
CID 55316570
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846550
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyanilino)-4-oxobutanoate
CID 2283989

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate?
The IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate (CID 29143794) is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate.
What is the SMILES notation for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate?
The canonical SMILES for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate is COc1ccc(OCCC(=O)OCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate?
The InChIKey is CVNJVJOVWXXIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7/c1-13-3-4-14(11-17(13)21(24)25)20-18(22)12-28-19(23)9-10-27-16-7-5-15(26-2)6-8-16/h3-8,11H,9-10,12H2,1-2H3,(H,20,22).
What are the key properties of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate?
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate has a molecular weight of 388.38 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate is sourced from PubChem (CID 29143794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).