[2-(3-nitroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate

C19H18N2O8 — CID 2539798

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H18N2O8/c1-12(22)13-6-7-16(17(8-13)27-2)28-11-19(24)29-10-18(23)20-14-4-3-5-15(9-14)21(25)26/h3-9H,10-11H2,1-2H3,(H,20,23)
InChIKeyUWVDMZXEQYFHLL-UHFFFAOYSA-N
MW402.36 g/mol
LogP2.37
Rot. Bonds9

About [2-(3-nitroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate

[2-(3-nitroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate (PubChem CID 2539798) has the molecular formula C19H18N2O8 and a molecular weight of 402.36 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
PubChem CID2539798
Molecular FormulaC19H18N2O8
Molecular Weight402.36 g/mol
Exact Mass402.11
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H18N2O8/c1-12(22)13-6-7-16(17(8-13)27-2)28-11-19(24)29-10-18(23)20-14-4-3-5-15(9-14)21(25)26/h3-9H,10-11H2,1-2H3,(H,20,23)
InChIKeyUWVDMZXEQYFHLL-UHFFFAOYSA-N
XLogP2.37
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
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'}

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Related Compounds

[2-(3-nitroanilino)-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8535299
(3-nitrophenyl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 2539649
[2-(3-chloroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 2539752
2-(2-acetamido-5-acetylphenoxy)-N-(3-nitrophenyl)acetamide
CID 24533995
[2-(3-nitroanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 8924638
1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 26054490
N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]-3-nitrobenzamide
CID 55865426
[2-(3-nitroanilino)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598010
N-(3-acetylphenyl)-2-(2-chloro-4-nitrophenoxy)acetamide
CID 2513244
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528067
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 2539686
[2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506640

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate (CID 2539798) is [2-(3-nitroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate is COc1cc(C(C)=O)ccc1OCC(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
The InChIKey is UWVDMZXEQYFHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O8/c1-12(22)13-6-7-16(17(8-13)27-2)28-11-19(24)29-10-18(23)20-14-4-3-5-15(9-14)21(25)26/h3-9H,10-11H2,1-2H3,(H,20,23).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
[2-(3-nitroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate has a molecular weight of 402.36 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate is sourced from PubChem (CID 2539798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).