1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone

C17H15NO6 — CID 9112488

IUPAC1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1Oc1ccc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO6/c1-10(19)12-4-6-15(14(8-12)18(21)22)24-16-7-5-13(11(2)20)9-17(16)23-3/h4-9H,1-3H3
InChIKeySSSQMXCGEASKII-UHFFFAOYSA-N
MW329.31 g/mol
LogP3.80
Rot. Bonds6

About 1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone

1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone (PubChem CID 9112488) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is 1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone
PubChem CID9112488
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1Oc1ccc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO6/c1-10(19)12-4-6-15(14(8-12)18(21)22)24-16-7-5-13(11(2)20)9-17(16)23-3/h4-9H,1-3H3
InChIKeySSSQMXCGEASKII-UHFFFAOYSA-N
XLogP3.80
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.80
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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Related Compounds

1-[3-methoxy-4-(4-methylsulfonyl-2-nitrophenoxy)phenyl]ethanone
CID 9112487
1-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone
CID 9279079
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid
CID 2405242
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
4-(4-acetyl-2-nitrophenoxy)-3-nitrobenzenesulfonamide
CID 33381315
1-[4-(2-chlorophenoxy)-3-nitrophenyl]ethanone
CID 9212979
1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanone
CID 9213139
1-[4-(4-methoxy-3-nitrophenoxy)phenyl]ethanone
CID 103201761
1-[4-(2-ethylphenoxy)-3-nitrophenyl]ethanone
CID 9282374
2-(4-acetyl-2-nitrophenoxy)benzamide
CID 9251324
[4-(2-methoxy-4-methylphenoxy)-3-nitrophenyl]-phenylmethanone
CID 9112236

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone (CID 9112488) is 1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone is COc1cc(C(C)=O)ccc1Oc1ccc(C(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone?
The InChIKey is SSSQMXCGEASKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6/c1-10(19)12-4-6-15(14(8-12)18(21)22)24-16-7-5-13(11(2)20)9-17(16)23-3/h4-9H,1-3H3.
What are the key properties of 1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone?
1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone has a molecular weight of 329.31 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone is sourced from PubChem (CID 9112488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).