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

C22H18FNO6 — CID 7991333

IUPAC1-(3-fluoro-4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone
SMILESCOc1ccc(-c2cc([N+](=O)[O-])ccc2OCC(=O)c2ccc(OC)c(F)c2)cc1
InChIInChI=1S/C22H18FNO6/c1-28-17-7-3-14(4-8-17)18-12-16(24(26)27)6-10-21(18)30-13-20(25)15-5-9-22(29-2)19(23)11-15/h3-12H,13H2,1-2H3
InChIKeyVGFRSHXVJUPMHX-UHFFFAOYSA-N
MW411.39 g/mol
LogP4.68
Rot. Bonds8

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

1-(3-fluoro-4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone (PubChem CID 7991333) has the molecular formula C22H18FNO6 and a molecular weight of 411.39 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone
PubChem CID7991333
Molecular FormulaC22H18FNO6
Molecular Weight411.39 g/mol
Exact Mass411.11
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone
SMILESCOc1ccc(-c2cc([N+](=O)[O-])ccc2OCC(=O)c2ccc(OC)c(F)c2)cc1
InChIInChI=1S/C22H18FNO6/c1-28-17-7-3-14(4-8-17)18-12-16(24(26)27)6-10-21(18)30-13-20(25)15-5-9-22(29-2)19(23)11-15/h3-12H,13H2,1-2H3
InChIKeyVGFRSHXVJUPMHX-UHFFFAOYSA-N
XLogP4.68
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 54.68
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-(3,4-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone
CID 7519463
1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 8608308
N-(2,6-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]acetamide
CID 8700662
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-1-(5-methylthiophen-2-yl)ethanone
CID 8700798
N-(2,5-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]acetamide
CID 7519487
2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 8520452
1-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8564530
[2-(4-methoxyphenyl)-4-nitrophenyl] hydrogen carbonate
CID 22133672
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 8700775
N-ethyl-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-phenylacetamide
CID 8700691
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-(2-methylphenyl)acetamide
CID 7991213
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-(3-methylphenyl)acetamide
CID 7519396

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone (CID 7991333) is 1-(3-fluoro-4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone is COc1ccc(-c2cc([N+](=O)[O-])ccc2OCC(=O)c2ccc(OC)c(F)c2)cc1.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone?
The InChIKey is VGFRSHXVJUPMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO6/c1-28-17-7-3-14(4-8-17)18-12-16(24(26)27)6-10-21(18)30-13-20(25)15-5-9-22(29-2)19(23)11-15/h3-12H,13H2,1-2H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone?
1-(3-fluoro-4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone has a molecular weight of 411.39 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone is sourced from PubChem (CID 7991333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).