[3-(4-nitrophenoxy)phenyl]methyl 2-(propanoylamino)acetate

C18H18N2O6 — CID 5027418

IUPAC[3-(4-nitrophenoxy)phenyl]methyl 2-(propanoylamino)acetate
SMILESCCC(=O)NCC(=O)OCc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H18N2O6/c1-2-17(21)19-11-18(22)25-12-13-4-3-5-16(10-13)26-15-8-6-14(7-9-15)20(23)24/h3-10H,2,11-12H2,1H3,(H,19,21)
InChIKeySDJOPAXYQHJLOH-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.96
Rot. Bonds8

About [3-(4-nitrophenoxy)phenyl]methyl 2-(propanoylamino)acetate

[3-(4-nitrophenoxy)phenyl]methyl 2-(propanoylamino)acetate (PubChem CID 5027418) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is [3-(4-nitrophenoxy)phenyl]methyl 2-(propanoylamino)acetate.

Molecular Properties

Compound Name[3-(4-nitrophenoxy)phenyl]methyl 2-(propanoylamino)acetate
PubChem CID5027418
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name[3-(4-nitrophenoxy)phenyl]methyl 2-(propanoylamino)acetate
SMILESCCC(=O)NCC(=O)OCc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H18N2O6/c1-2-17(21)19-11-18(22)25-12-13-4-3-5-16(10-13)26-15-8-6-14(7-9-15)20(23)24/h3-10H,2,11-12H2,1H3,(H,19,21)
InChIKeySDJOPAXYQHJLOH-UHFFFAOYSA-N
XLogP2.96
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.96
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'}

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Related Compounds

[3-(4-nitrophenoxy)phenyl]methyl 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
CID 3928955
[3-(4-nitrophenoxy)phenyl]methyl 4-(4-nitroanilino)-4-oxobutanoate
CID 126186422
[3-(4-nitrophenoxy)phenyl]methyl 2-(4-chlorophenyl)acetate
CID 126182645
[3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate
CID 126184221
[3-(4-nitrophenoxy)phenyl]methyl benzoate
CID 126177903
1-ethyl-3-(4-nitrophenoxy)benzene
CID 22968899
[3-(4-nitrophenoxy)phenyl]methyl thiophene-2-carboxylate
CID 5026526
[3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate
CID 3953343
[3-(4-nitrophenoxy)phenyl]methyl 4-amino-3,5-dibromobenzoate
CID 126177867
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442
[3-(4-nitrophenoxy)phenyl]methyl 2-anilinobenzoate
CID 126187083
[3-(4-nitrophenoxy)phenyl]methyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 126187357

Frequently Asked Questions

What is the IUPAC name of [3-(4-nitrophenoxy)phenyl]methyl 2-(propanoylamino)acetate?
The IUPAC name of [3-(4-nitrophenoxy)phenyl]methyl 2-(propanoylamino)acetate (CID 5027418) is [3-(4-nitrophenoxy)phenyl]methyl 2-(propanoylamino)acetate.
What is the SMILES notation for [3-(4-nitrophenoxy)phenyl]methyl 2-(propanoylamino)acetate?
The canonical SMILES for [3-(4-nitrophenoxy)phenyl]methyl 2-(propanoylamino)acetate is CCC(=O)NCC(=O)OCc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of [3-(4-nitrophenoxy)phenyl]methyl 2-(propanoylamino)acetate?
The InChIKey is SDJOPAXYQHJLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-2-17(21)19-11-18(22)25-12-13-4-3-5-16(10-13)26-15-8-6-14(7-9-15)20(23)24/h3-10H,2,11-12H2,1H3,(H,19,21).
What are the key properties of [3-(4-nitrophenoxy)phenyl]methyl 2-(propanoylamino)acetate?
[3-(4-nitrophenoxy)phenyl]methyl 2-(propanoylamino)acetate has a molecular weight of 358.35 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrophenoxy)phenyl]methyl 2-(propanoylamino)acetate is sourced from PubChem (CID 5027418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).