1-(2,4-dimethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone

C17H17NO6 — CID 31885361

IUPAC1-(2,4-dimethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone
SMILESCOc1ccc(C(=O)COc2cc(C)ccc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C17H17NO6/c1-11-4-7-14(18(20)21)17(8-11)24-10-15(19)13-6-5-12(22-2)9-16(13)23-3/h4-9H,10H2,1-3H3
InChIKeyIYJOAWKECVVBNG-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.18
Rot. Bonds7

About 1-(2,4-dimethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone

1-(2,4-dimethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone (PubChem CID 31885361) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone
PubChem CID31885361
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name1-(2,4-dimethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone
SMILESCOc1ccc(C(=O)COc2cc(C)ccc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C17H17NO6/c1-11-4-7-14(18(20)21)17(8-11)24-10-15(19)13-6-5-12(22-2)9-16(13)23-3/h4-9H,10H2,1-3H3
InChIKeyIYJOAWKECVVBNG-UHFFFAOYSA-N
XLogP3.18
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.18
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-(2-methoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone
CID 31885320
2-(5-methoxy-2-nitrophenoxy)acetic acid
CID 91683018
1-(2,5-dimethylthiophen-3-yl)-2-(5-methyl-2-nitrophenoxy)ethanone
CID 27545915
2-(5-fluoro-2-nitrophenoxy)-1-(2-methoxyphenyl)ethanone
CID 8873297
1-(4-ethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone
CID 31885400
4-(5-methoxy-2-nitrophenoxy)butanoic acid
CID 102702553
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2637744
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(5-methyl-2-nitrophenoxy)ethanone
CID 51184943
2-(5-bromo-2-methylphenoxy)-1-(2-methoxy-4-methylphenyl)ethanone
CID 107285015
2-methoxy-1-(5-methoxy-2-nitrophenyl)ethanone
CID 21275738
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 7856465
3-(5-methoxy-2-nitrophenoxy)propanoic acid
CID 102702530

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone (CID 31885361) is 1-(2,4-dimethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone is COc1ccc(C(=O)COc2cc(C)ccc2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone?
The InChIKey is IYJOAWKECVVBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6/c1-11-4-7-14(18(20)21)17(8-11)24-10-15(19)13-6-5-12(22-2)9-16(13)23-3/h4-9H,10H2,1-3H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone?
1-(2,4-dimethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone has a molecular weight of 331.32 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone is sourced from PubChem (CID 31885361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).