(4-nitrophenyl) 2-(3-acetylphenoxy)acetate

C16H13NO6 — CID 7937392

IUPAC(4-nitrophenyl) 2-(3-acetylphenoxy)acetate
SMILESCC(=O)c1cccc(OCC(=O)Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H13NO6/c1-11(18)12-3-2-4-15(9-12)22-10-16(19)23-14-7-5-13(6-8-14)17(20)21/h2-9H,10H2,1H3
InChIKeyXTKJNKDTUKKSBR-UHFFFAOYSA-N
MW315.28 g/mol
LogP2.78
Rot. Bonds6

About (4-nitrophenyl) 2-(3-acetylphenoxy)acetate

(4-nitrophenyl) 2-(3-acetylphenoxy)acetate (PubChem CID 7937392) has the molecular formula C16H13NO6 and a molecular weight of 315.28 g/mol. Its IUPAC name is (4-nitrophenyl) 2-(3-acetylphenoxy)acetate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-(3-acetylphenoxy)acetate
PubChem CID7937392
Molecular FormulaC16H13NO6
Molecular Weight315.28 g/mol
Exact Mass315.07
IUPAC Name(4-nitrophenyl) 2-(3-acetylphenoxy)acetate
SMILESCC(=O)c1cccc(OCC(=O)Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H13NO6/c1-11(18)12-3-2-4-15(9-12)22-10-16(19)23-14-7-5-13(6-8-14)17(20)21/h2-9H,10H2,1H3
InChIKeyXTKJNKDTUKKSBR-UHFFFAOYSA-N
XLogP2.78
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 52.78
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-ethylphenyl) 2-(3-acetylphenoxy)acetate
CID 78769344
methyl 4-[2-(3-acetylphenoxy)acetyl]oxybenzoate
CID 2677908
[4-(4-cyanophenyl)phenyl] 2-(3-acetylphenoxy)acetate
CID 7937393
(4-benzoylphenyl) 2-(4-nitrophenoxy)acetate
CID 1069094
(3-chlorophenyl) 2-(3-acetylphenoxy)acetate
CID 78777152
(3-acetylphenyl) 2-(4-propoxyphenoxy)acetate
CID 86975480
1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone
CID 898904
(4-nitrophenyl) 3-(2-phenoxyethoxy)benzoate
CID 23012126
2-(3-acetylphenoxy)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylacetamide
CID 86912235
(3-acetylphenyl) 3-nitrobenzoate
CID 785188
(4-nitrophenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 832933
[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(3-acetylphenoxy)acetate
CID 55827824

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-(3-acetylphenoxy)acetate?
The IUPAC name of (4-nitrophenyl) 2-(3-acetylphenoxy)acetate (CID 7937392) is (4-nitrophenyl) 2-(3-acetylphenoxy)acetate.
What is the SMILES notation for (4-nitrophenyl) 2-(3-acetylphenoxy)acetate?
The canonical SMILES for (4-nitrophenyl) 2-(3-acetylphenoxy)acetate is CC(=O)c1cccc(OCC(=O)Oc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of (4-nitrophenyl) 2-(3-acetylphenoxy)acetate?
The InChIKey is XTKJNKDTUKKSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO6/c1-11(18)12-3-2-4-15(9-12)22-10-16(19)23-14-7-5-13(6-8-14)17(20)21/h2-9H,10H2,1H3.
What are the key properties of (4-nitrophenyl) 2-(3-acetylphenoxy)acetate?
(4-nitrophenyl) 2-(3-acetylphenoxy)acetate has a molecular weight of 315.28 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-(3-acetylphenoxy)acetate is sourced from PubChem (CID 7937392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).