1-[3-[(2-fluoro-4-nitrophenoxy)methyl]-4-methoxyphenyl]ethanone

C16H14FNO5 — CID 46484681

IUPAC1-[3-[(2-fluoro-4-nitrophenoxy)methyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1COc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C16H14FNO5/c1-10(19)11-3-5-15(22-2)12(7-11)9-23-16-6-4-13(18(20)21)8-14(16)17/h3-8H,9H2,1-2H3
InChIKeyRAVWCGJRAHKPIP-UHFFFAOYSA-N
MW319.29 g/mol
LogP3.52
Rot. Bonds6

About 1-[3-[(2-fluoro-4-nitrophenoxy)methyl]-4-methoxyphenyl]ethanone

1-[3-[(2-fluoro-4-nitrophenoxy)methyl]-4-methoxyphenyl]ethanone (PubChem CID 46484681) has the molecular formula C16H14FNO5 and a molecular weight of 319.29 g/mol. Its IUPAC name is 1-[3-[(2-fluoro-4-nitrophenoxy)methyl]-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(2-fluoro-4-nitrophenoxy)methyl]-4-methoxyphenyl]ethanone
PubChem CID46484681
Molecular FormulaC16H14FNO5
Molecular Weight319.29 g/mol
Exact Mass319.09
IUPAC Name1-[3-[(2-fluoro-4-nitrophenoxy)methyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1COc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C16H14FNO5/c1-10(19)11-3-5-15(22-2)12(7-11)9-23-16-6-4-13(18(20)21)8-14(16)17/h3-8H,9H2,1-2H3
InChIKeyRAVWCGJRAHKPIP-UHFFFAOYSA-N
XLogP3.52
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2-chloro-4-nitrophenoxy)methyl]-4-ethoxyphenyl]ethanone
CID 35796656
1-[3-[(5-bromo-2-fluorophenoxy)methyl]-4-methoxyphenyl]ethanone
CID 115918445
1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 26054490
1-fluoro-2-[(2-methoxy-5-nitrophenyl)methoxy]-4-methylbenzene
CID 64853757
2-[(5-bromo-2-fluorophenoxy)methyl]-1-methoxy-4-nitrobenzene
CID 114672725
1-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]ethanone
CID 60627011
2-fluoro-1-[(2-methoxy-5-nitrophenyl)methoxy]-3-methylbenzene
CID 103988326
1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 8608308
1-[3-(2-fluoro-4-nitrophenoxy)phenyl]ethanone
CID 47184501
1-[(2-methoxy-5-nitrophenyl)methoxy]-2,4-dimethylbenzene
CID 60656948
1-[3-[(3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]ethanone
CID 43414176
1,2-bis[(2-methoxyphenyl)methoxy]-4-nitrobenzene
CID 142794424

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-fluoro-4-nitrophenoxy)methyl]-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[(2-fluoro-4-nitrophenoxy)methyl]-4-methoxyphenyl]ethanone (CID 46484681) is 1-[3-[(2-fluoro-4-nitrophenoxy)methyl]-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[(2-fluoro-4-nitrophenoxy)methyl]-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[(2-fluoro-4-nitrophenoxy)methyl]-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1COc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 1-[3-[(2-fluoro-4-nitrophenoxy)methyl]-4-methoxyphenyl]ethanone?
The InChIKey is RAVWCGJRAHKPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO5/c1-10(19)11-3-5-15(22-2)12(7-11)9-23-16-6-4-13(18(20)21)8-14(16)17/h3-8H,9H2,1-2H3.
What are the key properties of 1-[3-[(2-fluoro-4-nitrophenoxy)methyl]-4-methoxyphenyl]ethanone?
1-[3-[(2-fluoro-4-nitrophenoxy)methyl]-4-methoxyphenyl]ethanone has a molecular weight of 319.29 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-fluoro-4-nitrophenoxy)methyl]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 46484681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).