1-[2-(2-fluorophenyl)sulfanylethoxy]-2-(4-methoxyphenyl)-4-nitrobenzene

C21H18FNO4S — CID 7520098

IUPAC1-[2-(2-fluorophenyl)sulfanylethoxy]-2-(4-methoxyphenyl)-4-nitrobenzene
SMILESCOc1ccc(-c2cc([N+](=O)[O-])ccc2OCCSc2ccccc2F)cc1
InChIInChI=1S/C21H18FNO4S/c1-26-17-9-6-15(7-10-17)18-14-16(23(24)25)8-11-20(18)27-12-13-28-21-5-3-2-4-19(21)22/h2-11,14H,12-13H2,1H3
InChIKeyKFGSUJUVADDWOL-UHFFFAOYSA-N
MW399.44 g/mol
LogP5.58
Rot. Bonds8

About 1-[2-(2-fluorophenyl)sulfanylethoxy]-2-(4-methoxyphenyl)-4-nitrobenzene

1-[2-(2-fluorophenyl)sulfanylethoxy]-2-(4-methoxyphenyl)-4-nitrobenzene (PubChem CID 7520098) has the molecular formula C21H18FNO4S and a molecular weight of 399.44 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)sulfanylethoxy]-2-(4-methoxyphenyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)sulfanylethoxy]-2-(4-methoxyphenyl)-4-nitrobenzene
PubChem CID7520098
Molecular FormulaC21H18FNO4S
Molecular Weight399.44 g/mol
Exact Mass399.09
IUPAC Name1-[2-(2-fluorophenyl)sulfanylethoxy]-2-(4-methoxyphenyl)-4-nitrobenzene
SMILESCOc1ccc(-c2cc([N+](=O)[O-])ccc2OCCSc2ccccc2F)cc1
InChIInChI=1S/C21H18FNO4S/c1-26-17-9-6-15(7-10-17)18-14-16(23(24)25)8-11-20(18)27-12-13-28-21-5-3-2-4-19(21)22/h2-11,14H,12-13H2,1H3
InChIKeyKFGSUJUVADDWOL-UHFFFAOYSA-N
XLogP5.58
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.44
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]acetamide
CID 8700662
1-(3-fluoro-4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone
CID 7991333
1-(3,4-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone
CID 7519463
N-(2,5-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]acetamide
CID 7519487
[2-(4-methoxyphenyl)-4-nitrophenyl] hydrogen carbonate
CID 22133672
2-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-1,4-dimethylbenzene
CID 7519959
N-ethyl-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-phenylacetamide
CID 8700691
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-(2-methylphenyl)acetamide
CID 7991213
1-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxy]-2,4-dinitrobenzene
CID 57220439
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-(3-methylphenyl)acetamide
CID 7519396
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-1-(5-methylthiophen-2-yl)ethanone
CID 8700798
1-butyl-5-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]tetrazole
CID 7736886

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)sulfanylethoxy]-2-(4-methoxyphenyl)-4-nitrobenzene?
The IUPAC name of 1-[2-(2-fluorophenyl)sulfanylethoxy]-2-(4-methoxyphenyl)-4-nitrobenzene (CID 7520098) is 1-[2-(2-fluorophenyl)sulfanylethoxy]-2-(4-methoxyphenyl)-4-nitrobenzene.
What is the SMILES notation for 1-[2-(2-fluorophenyl)sulfanylethoxy]-2-(4-methoxyphenyl)-4-nitrobenzene?
The canonical SMILES for 1-[2-(2-fluorophenyl)sulfanylethoxy]-2-(4-methoxyphenyl)-4-nitrobenzene is COc1ccc(-c2cc([N+](=O)[O-])ccc2OCCSc2ccccc2F)cc1.
What is the InChIKey of 1-[2-(2-fluorophenyl)sulfanylethoxy]-2-(4-methoxyphenyl)-4-nitrobenzene?
The InChIKey is KFGSUJUVADDWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO4S/c1-26-17-9-6-15(7-10-17)18-14-16(23(24)25)8-11-20(18)27-12-13-28-21-5-3-2-4-19(21)22/h2-11,14H,12-13H2,1H3.
What are the key properties of 1-[2-(2-fluorophenyl)sulfanylethoxy]-2-(4-methoxyphenyl)-4-nitrobenzene?
1-[2-(2-fluorophenyl)sulfanylethoxy]-2-(4-methoxyphenyl)-4-nitrobenzene has a molecular weight of 399.44 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)sulfanylethoxy]-2-(4-methoxyphenyl)-4-nitrobenzene is sourced from PubChem (CID 7520098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).