1-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]ethanone

C15H12FNO4 — CID 2737280

IUPAC1-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(OCc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12FNO4/c1-10(18)12-4-7-15(14(8-12)17(19)20)21-9-11-2-5-13(16)6-3-11/h2-8H,9H2,1H3
InChIKeyXMYCVHFGYFJOJX-UHFFFAOYSA-N
MW289.26 g/mol
LogP3.52
Rot. Bonds5

About 1-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]ethanone

1-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]ethanone (PubChem CID 2737280) has the molecular formula C15H12FNO4 and a molecular weight of 289.26 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]ethanone
PubChem CID2737280
Molecular FormulaC15H12FNO4
Molecular Weight289.26 g/mol
Exact Mass289.08
IUPAC Name1-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(OCc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12FNO4/c1-10(18)12-4-7-15(14(8-12)17(19)20)21-9-11-2-5-13(16)6-3-11/h2-8H,9H2,1H3
InChIKeyXMYCVHFGYFJOJX-UHFFFAOYSA-N
XLogP3.52
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 53.52
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

4-[(4-fluorophenyl)methoxy]-3-nitrobenzoic acid
CID 18914208
1-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]ethanone
CID 112689439
1-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2-methylpropan-1-one
CID 110311922
4-fluoro-1-[(4-iodophenyl)methoxy]-2-nitrobenzene
CID 65491329
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
2-[(4-acetyl-2-nitrophenoxy)methyl]benzonitrile
CID 122143691
1-[3-fluoro-4-(4-fluoro-2-nitrophenoxy)phenyl]ethanone
CID 62368694
4-[(4-methylphenyl)methoxy]-3-nitrobenzenecarbothioamide
CID 82152166
1-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone
CID 9279079
1-[3-fluoro-4-[(4-hydroxyphenyl)methoxy]phenyl]ethanone
CID 113389556
[4-[(3,5-difluorophenyl)methoxy]-3-nitrophenyl]methanol
CID 105404109
ethyl 5-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]-2H-triazole-4-carboxylate
CID 169401546

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]ethanone (CID 2737280) is 1-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]ethanone is CC(=O)c1ccc(OCc2ccc(F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]ethanone?
The InChIKey is XMYCVHFGYFJOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4/c1-10(18)12-4-7-15(14(8-12)17(19)20)21-9-11-2-5-13(16)6-3-11/h2-8H,9H2,1H3.
What are the key properties of 1-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]ethanone?
1-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]ethanone has a molecular weight of 289.26 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]ethanone is sourced from PubChem (CID 2737280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).