1-(4-ethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone

C17H17NO5 — CID 31885400

IUPAC1-(4-ethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone
SMILESCCOc1ccc(C(=O)COc2cc(C)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H17NO5/c1-3-22-14-7-5-13(6-8-14)16(19)11-23-17-10-12(2)4-9-15(17)18(20)21/h4-10H,3,11H2,1-2H3
InChIKeyPIQSDZNLCQOMRY-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.56
Rot. Bonds7

About 1-(4-ethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone

1-(4-ethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone (PubChem CID 31885400) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone
PubChem CID31885400
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name1-(4-ethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone
SMILESCCOc1ccc(C(=O)COc2cc(C)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H17NO5/c1-3-22-14-7-5-13(6-8-14)16(19)11-23-17-10-12(2)4-9-15(17)18(20)21/h4-10H,3,11H2,1-2H3
InChIKeyPIQSDZNLCQOMRY-UHFFFAOYSA-N
XLogP3.56
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.56
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-(2,4-dimethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone
CID 31885361
1-(2,5-dimethylthiophen-3-yl)-2-(5-methyl-2-nitrophenoxy)ethanone
CID 27545915
1-(2-methoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone
CID 31885320
2-(4-ethoxy-2-nitroanilino)-1-(4-methylphenyl)ethanone
CID 110825909
4-(3-ethoxy-4-nitrophenoxy)benzamide
CID 133425253
2-(2-ethoxy-4-methylphenoxy)-1-phenylethanone
CID 167431129
2-(5-bromo-2-nitrophenoxy)-1-phenylethanone
CID 67247662
2-(4-bromo-2-methylphenoxy)-1-(4-ethoxyphenyl)ethanone
CID 63566036
2-(5-bromo-2-methylphenoxy)-1-(4-ethoxyphenyl)ethanone
CID 107285034
1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 18428766
ethyl 2-amino-4-(5-methyl-2-nitrophenoxy)butanoate
CID 63041279
2-(2-chloro-5-methylphenoxy)-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 46786988

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone?
The IUPAC name of 1-(4-ethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone (CID 31885400) is 1-(4-ethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone?
The canonical SMILES for 1-(4-ethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone is CCOc1ccc(C(=O)COc2cc(C)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone?
The InChIKey is PIQSDZNLCQOMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-3-22-14-7-5-13(6-8-14)16(19)11-23-17-10-12(2)4-9-15(17)18(20)21/h4-10H,3,11H2,1-2H3.
What are the key properties of 1-(4-ethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone?
1-(4-ethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone has a molecular weight of 315.33 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone is sourced from PubChem (CID 31885400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).