2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-1-(5-methylthiophen-2-yl)ethanone

C20H17NO5S — CID 8700798

IUPAC2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-1-(5-methylthiophen-2-yl)ethanone
SMILESCOc1ccc(-c2cc([N+](=O)[O-])ccc2OCC(=O)c2ccc(C)s2)cc1
InChIInChI=1S/C20H17NO5S/c1-13-3-10-20(27-13)18(22)12-26-19-9-6-15(21(23)24)11-17(19)14-4-7-16(25-2)8-5-14/h3-11H,12H2,1-2H3
InChIKeyBOZDXYVQTBSKLV-UHFFFAOYSA-N
MW383.43 g/mol
LogP4.90
Rot. Bonds7

About 2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-1-(5-methylthiophen-2-yl)ethanone

2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-1-(5-methylthiophen-2-yl)ethanone (PubChem CID 8700798) has the molecular formula C20H17NO5S and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-1-(5-methylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-1-(5-methylthiophen-2-yl)ethanone
PubChem CID8700798
Molecular FormulaC20H17NO5S
Molecular Weight383.43 g/mol
Exact Mass383.08
IUPAC Name2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-1-(5-methylthiophen-2-yl)ethanone
SMILESCOc1ccc(-c2cc([N+](=O)[O-])ccc2OCC(=O)c2ccc(C)s2)cc1
InChIInChI=1S/C20H17NO5S/c1-13-3-10-20(27-13)18(22)12-26-19-9-6-15(21(23)24)11-17(19)14-4-7-16(25-2)8-5-14/h3-11H,12H2,1-2H3
InChIKeyBOZDXYVQTBSKLV-UHFFFAOYSA-N
XLogP4.90
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 54.90
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-(4-methoxyphenyl)-4-nitrophenoxy]ethanone
CID 7991333
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 8700775
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-(2-methylphenyl)acetamide
CID 7991213
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-(3-methylphenyl)acetamide
CID 7519396
[2-(4-methoxyphenyl)-4-nitrophenyl] hydrogen carbonate
CID 22133672
N-ethyl-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-phenylacetamide
CID 8700691
N-(2,6-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]acetamide
CID 8700662
N-(2,5-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]acetamide
CID 7519487
2-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-1,4-dimethylbenzene
CID 7519959
2-(2,6-dibromo-4-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone
CID 62033264
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 24523725

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-1-(5-methylthiophen-2-yl)ethanone?
The IUPAC name of 2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-1-(5-methylthiophen-2-yl)ethanone (CID 8700798) is 2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-1-(5-methylthiophen-2-yl)ethanone.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-1-(5-methylthiophen-2-yl)ethanone?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-1-(5-methylthiophen-2-yl)ethanone is COc1ccc(-c2cc([N+](=O)[O-])ccc2OCC(=O)c2ccc(C)s2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-1-(5-methylthiophen-2-yl)ethanone?
The InChIKey is BOZDXYVQTBSKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5S/c1-13-3-10-20(27-13)18(22)12-26-19-9-6-15(21(23)24)11-17(19)14-4-7-16(25-2)8-5-14/h3-11H,12H2,1-2H3.
What are the key properties of 2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-1-(5-methylthiophen-2-yl)ethanone?
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-1-(5-methylthiophen-2-yl)ethanone has a molecular weight of 383.43 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-1-(5-methylthiophen-2-yl)ethanone is sourced from PubChem (CID 8700798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).