1-(2,5-dimethylphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone

C17H17NO5 — CID 40602594

IUPAC1-(2,5-dimethylphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone
SMILESCOc1ccc([N+](=O)[O-])cc1OCC(=O)c1cc(C)ccc1C
InChIInChI=1S/C17H17NO5/c1-11-4-5-12(2)14(8-11)15(19)10-23-17-9-13(18(20)21)6-7-16(17)22-3/h4-9H,10H2,1-3H3
InChIKeyFBFFNTTTWWUAHX-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.48
Rot. Bonds6

About 1-(2,5-dimethylphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone

1-(2,5-dimethylphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone (PubChem CID 40602594) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone
PubChem CID40602594
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name1-(2,5-dimethylphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone
SMILESCOc1ccc([N+](=O)[O-])cc1OCC(=O)c1cc(C)ccc1C
InChIInChI=1S/C17H17NO5/c1-11-4-5-12(2)14(8-11)15(19)10-23-17-9-13(18(20)21)6-7-16(17)22-3/h4-9H,10H2,1-3H3
InChIKeyFBFFNTTTWWUAHX-UHFFFAOYSA-N
XLogP3.48
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.48
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

(2-methoxy-5-nitrophenyl) 2-(2,5-dimethylphenoxy)acetate
CID 8908616
2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931860
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 7931726
1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 8608308
N-(2-methoxy-5-nitrophenyl)-2,5-dimethylbenzamide
CID 92556710
(2-methoxy-5-nitrophenyl) 2-methyl-5-nitrobenzoate
CID 60596786
2-(2-methoxy-5-nitrophenoxy)-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7931762
ethyl N-[2-(2-methoxy-5-nitrophenoxy)acetyl]carbamate
CID 7931792
2-(2-methoxy-5-nitrophenoxy)-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7931858
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-(2-methoxy-5-nitrophenoxy)-N-methylacetamide
CID 8566529
2-(2-methoxy-4-nitrophenoxy)-1-phenylethanone
CID 60606157
1-(3-bromothiophen-2-yl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 60779076

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone (CID 40602594) is 1-(2,5-dimethylphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone is COc1ccc([N+](=O)[O-])cc1OCC(=O)c1cc(C)ccc1C.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone?
The InChIKey is FBFFNTTTWWUAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-11-4-5-12(2)14(8-11)15(19)10-23-17-9-13(18(20)21)6-7-16(17)22-3/h4-9H,10H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone?
1-(2,5-dimethylphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone has a molecular weight of 315.33 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone is sourced from PubChem (CID 40602594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).