1-[4-methyl-2-[(4-nitrophenyl)methoxy]phenyl]ethanone

C16H15NO4 — CID 60701241

IUPAC1-[4-methyl-2-[(4-nitrophenyl)methoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(C)cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO4/c1-11-3-8-15(12(2)18)16(9-11)21-10-13-4-6-14(7-5-13)17(19)20/h3-9H,10H2,1-2H3
InChIKeyKWTWQLQTTPJMCN-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.68
Rot. Bonds5

About 1-[4-methyl-2-[(4-nitrophenyl)methoxy]phenyl]ethanone

1-[4-methyl-2-[(4-nitrophenyl)methoxy]phenyl]ethanone (PubChem CID 60701241) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 1-[4-methyl-2-[(4-nitrophenyl)methoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-2-[(4-nitrophenyl)methoxy]phenyl]ethanone
PubChem CID60701241
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name1-[4-methyl-2-[(4-nitrophenyl)methoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(C)cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO4/c1-11-3-8-15(12(2)18)16(9-11)21-10-13-4-6-14(7-5-13)17(19)20/h3-9H,10H2,1-2H3
InChIKeyKWTWQLQTTPJMCN-UHFFFAOYSA-N
XLogP3.68
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2-acetyl-5-methylphenyl) 4-nitrobenzoate
CID 776082
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
2-(chloromethyl)-4-methyl-1-[(4-nitrophenyl)methoxy]benzene
CID 63325775
4-chloro-2-[(4-nitrophenyl)methoxy]benzoic acid
CID 45418753
[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]methanol
CID 43472911
1-[2-[(3-chlorophenyl)methoxy]-4-methylphenyl]ethanone
CID 60701262
4-[(2-acetyl-5-methylphenoxy)methyl]pyridine-2-carbonitrile
CID 63883310
N-(4-methyl-2-phenylmethoxyphenyl)-4-nitrobenzamide
CID 22010922
4-bromo-1-methyl-2-[(4-nitrophenyl)methoxy]benzene
CID 107283936
8-acetyl-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 1336237
1-[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 11280801
4-[(4-nitrophenyl)methoxy]benzene-1,3-diol
CID 139941851

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-[(4-nitrophenyl)methoxy]phenyl]ethanone?
The IUPAC name of 1-[4-methyl-2-[(4-nitrophenyl)methoxy]phenyl]ethanone (CID 60701241) is 1-[4-methyl-2-[(4-nitrophenyl)methoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-methyl-2-[(4-nitrophenyl)methoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-methyl-2-[(4-nitrophenyl)methoxy]phenyl]ethanone is CC(=O)c1ccc(C)cc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[4-methyl-2-[(4-nitrophenyl)methoxy]phenyl]ethanone?
The InChIKey is KWTWQLQTTPJMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-11-3-8-15(12(2)18)16(9-11)21-10-13-4-6-14(7-5-13)17(19)20/h3-9H,10H2,1-2H3.
What are the key properties of 1-[4-methyl-2-[(4-nitrophenyl)methoxy]phenyl]ethanone?
1-[4-methyl-2-[(4-nitrophenyl)methoxy]phenyl]ethanone has a molecular weight of 285.30 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-[(4-nitrophenyl)methoxy]phenyl]ethanone is sourced from PubChem (CID 60701241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).