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

C21H15F2NO5 — CID 7519463

IUPAC1-(3,4-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone
SMILESCOc1ccc(-c2cc([N+](=O)[O-])ccc2OCC(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C21H15F2NO5/c1-28-16-6-2-13(3-7-16)17-11-15(24(26)27)5-9-21(17)29-12-20(25)14-4-8-18(22)19(23)10-14/h2-11H,12H2,1H3
InChIKeyKKHFVGLAEUDRCE-UHFFFAOYSA-N
MW399.35 g/mol
LogP4.81
Rot. Bonds7

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

1-(3,4-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone (PubChem CID 7519463) has the molecular formula C21H15F2NO5 and a molecular weight of 399.35 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone
PubChem CID7519463
Molecular FormulaC21H15F2NO5
Molecular Weight399.35 g/mol
Exact Mass399.09
IUPAC Name1-(3,4-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone
SMILESCOc1ccc(-c2cc([N+](=O)[O-])ccc2OCC(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C21H15F2NO5/c1-28-16-6-2-13(3-7-16)17-11-15(24(26)27)5-9-21(17)29-12-20(25)14-4-8-18(22)19(23)10-14/h2-11H,12H2,1H3
InChIKeyKKHFVGLAEUDRCE-UHFFFAOYSA-N
XLogP4.81
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 54.81
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-fluoro-4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone
CID 7991333
N-(2,5-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]acetamide
CID 7519487
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
2-(3,4-difluorophenoxy)-1-(4-nitrophenyl)ethanone
CID 43612540
[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
N-(3-chloro-4-cyanophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]acetamide
CID 18208967

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone?
The IUPAC name of 1-(3,4-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone (CID 7519463) is 1-(3,4-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone is COc1ccc(-c2cc([N+](=O)[O-])ccc2OCC(=O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone?
The InChIKey is KKHFVGLAEUDRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2NO5/c1-28-16-6-2-13(3-7-16)17-11-15(24(26)27)5-9-21(17)29-12-20(25)14-4-8-18(22)19(23)10-14/h2-11H,12H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone?
1-(3,4-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone has a molecular weight of 399.35 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone is sourced from PubChem (CID 7519463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).