4-[4-acetyl-2-(methoxymethyl)phenoxy]-3-nitrobenzamide

C17H16N2O6 — CID 4855049

IUPAC4-[4-acetyl-2-(methoxymethyl)phenoxy]-3-nitrobenzamide
SMILESCOCc1cc(C(C)=O)ccc1Oc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O6/c1-10(20)11-3-5-15(13(7-11)9-24-2)25-16-6-4-12(17(18)21)8-14(16)19(22)23/h3-8H,9H2,1-2H3,(H2,18,21)
InChIKeyVEHJTEUYBJJISJ-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.84
Rot. Bonds7

About 4-[4-acetyl-2-(methoxymethyl)phenoxy]-3-nitrobenzamide

4-[4-acetyl-2-(methoxymethyl)phenoxy]-3-nitrobenzamide (PubChem CID 4855049) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is 4-[4-acetyl-2-(methoxymethyl)phenoxy]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[4-acetyl-2-(methoxymethyl)phenoxy]-3-nitrobenzamide
PubChem CID4855049
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name4-[4-acetyl-2-(methoxymethyl)phenoxy]-3-nitrobenzamide
SMILESCOCc1cc(C(C)=O)ccc1Oc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O6/c1-10(20)11-3-5-15(13(7-11)9-24-2)25-16-6-4-12(17(18)21)8-14(16)19(22)23/h3-8H,9H2,1-2H3,(H2,18,21)
InChIKeyVEHJTEUYBJJISJ-UHFFFAOYSA-N
XLogP2.84
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.84
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-acetyl-2-(methoxymethyl)phenoxy]-3-nitrobenzamide?
The IUPAC name of 4-[4-acetyl-2-(methoxymethyl)phenoxy]-3-nitrobenzamide (CID 4855049) is 4-[4-acetyl-2-(methoxymethyl)phenoxy]-3-nitrobenzamide.
What is the SMILES notation for 4-[4-acetyl-2-(methoxymethyl)phenoxy]-3-nitrobenzamide?
The canonical SMILES for 4-[4-acetyl-2-(methoxymethyl)phenoxy]-3-nitrobenzamide is COCc1cc(C(C)=O)ccc1Oc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-acetyl-2-(methoxymethyl)phenoxy]-3-nitrobenzamide?
The InChIKey is VEHJTEUYBJJISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-10(20)11-3-5-15(13(7-11)9-24-2)25-16-6-4-12(17(18)21)8-14(16)19(22)23/h3-8H,9H2,1-2H3,(H2,18,21).
What are the key properties of 4-[4-acetyl-2-(methoxymethyl)phenoxy]-3-nitrobenzamide?
4-[4-acetyl-2-(methoxymethyl)phenoxy]-3-nitrobenzamide has a molecular weight of 344.32 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-acetyl-2-(methoxymethyl)phenoxy]-3-nitrobenzamide is sourced from PubChem (CID 4855049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).