[2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate

C18H17NO6 — CID 878847

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C18H17NO6/c1-12-6-7-16(8-13(12)2)24-11-18(21)25-10-17(20)14-4-3-5-15(9-14)19(22)23/h3-9H,10-11H2,1-2H3
InChIKeyYMSWUZPOYKVRAG-UHFFFAOYSA-N
MW343.34 g/mol
LogP3.02
Rot. Bonds7

About [2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate

[2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate (PubChem CID 878847) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
PubChem CID878847
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C18H17NO6/c1-12-6-7-16(8-13(12)2)24-11-18(21)25-10-17(20)14-4-3-5-15(9-14)19(22)23/h3-9H,10-11H2,1-2H3
InChIKeyYMSWUZPOYKVRAG-UHFFFAOYSA-N
XLogP3.02
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.02
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate (CID 878847) is [2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate is Cc1ccc(OCC(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1C.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate?
The InChIKey is YMSWUZPOYKVRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6/c1-12-6-7-16(8-13(12)2)24-11-18(21)25-10-17(20)14-4-3-5-15(9-14)19(22)23/h3-9H,10-11H2,1-2H3.
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate?
[2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate has a molecular weight of 343.34 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate is sourced from PubChem (CID 878847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).