(2-methoxy-5-nitrophenyl) 2-(2,5-dimethylphenoxy)acetate

C17H17NO6 — CID 8908616

IUPAC(2-methoxy-5-nitrophenyl) 2-(2,5-dimethylphenoxy)acetate
SMILESCOc1ccc([N+](=O)[O-])cc1OC(=O)COc1cc(C)ccc1C
InChIInChI=1S/C17H17NO6/c1-11-4-5-12(2)15(8-11)23-10-17(19)24-16-9-13(18(20)21)6-7-14(16)22-3/h4-9H,10H2,1-3H3
InChIKeyTUCHGVQSJZZKRI-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.20
Rot. Bonds6

About (2-methoxy-5-nitrophenyl) 2-(2,5-dimethylphenoxy)acetate

(2-methoxy-5-nitrophenyl) 2-(2,5-dimethylphenoxy)acetate (PubChem CID 8908616) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is (2-methoxy-5-nitrophenyl) 2-(2,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name(2-methoxy-5-nitrophenyl) 2-(2,5-dimethylphenoxy)acetate
PubChem CID8908616
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name(2-methoxy-5-nitrophenyl) 2-(2,5-dimethylphenoxy)acetate
SMILESCOc1ccc([N+](=O)[O-])cc1OC(=O)COc1cc(C)ccc1C
InChIInChI=1S/C17H17NO6/c1-11-4-5-12(2)15(8-11)23-10-17(19)24-16-9-13(18(20)21)6-7-14(16)22-3/h4-9H,10H2,1-3H3
InChIKeyTUCHGVQSJZZKRI-UHFFFAOYSA-N
XLogP3.20
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.20
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethylphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 40602594
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918480
2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931860
2-(2,5-dimethylphenoxy)-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]acetamide
CID 19188033
(2-methoxy-5-nitrophenyl) 2-methyl-5-nitrobenzoate
CID 60596786
methyl 2-(2,5-dimethylphenoxy)acetate
CID 729953
(3-nitrophenyl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate
CID 7926068
tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate
CID 58858118
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 12678067
2-(2-methoxy-5-nitrophenoxy)-N-(3-methylbutyl)acetamide
CID 7931749
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-(2-methoxy-5-nitrophenoxy)-N-methylacetamide
CID 8566529
methyl 3-(2-methyl-5-nitrophenoxy)propanoate
CID 43520114

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-nitrophenyl) 2-(2,5-dimethylphenoxy)acetate?
The IUPAC name of (2-methoxy-5-nitrophenyl) 2-(2,5-dimethylphenoxy)acetate (CID 8908616) is (2-methoxy-5-nitrophenyl) 2-(2,5-dimethylphenoxy)acetate.
What is the SMILES notation for (2-methoxy-5-nitrophenyl) 2-(2,5-dimethylphenoxy)acetate?
The canonical SMILES for (2-methoxy-5-nitrophenyl) 2-(2,5-dimethylphenoxy)acetate is COc1ccc([N+](=O)[O-])cc1OC(=O)COc1cc(C)ccc1C.
What is the InChIKey of (2-methoxy-5-nitrophenyl) 2-(2,5-dimethylphenoxy)acetate?
The InChIKey is TUCHGVQSJZZKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6/c1-11-4-5-12(2)15(8-11)23-10-17(19)24-16-9-13(18(20)21)6-7-14(16)22-3/h4-9H,10H2,1-3H3.
What are the key properties of (2-methoxy-5-nitrophenyl) 2-(2,5-dimethylphenoxy)acetate?
(2-methoxy-5-nitrophenyl) 2-(2,5-dimethylphenoxy)acetate has a molecular weight of 331.32 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-nitrophenyl) 2-(2,5-dimethylphenoxy)acetate is sourced from PubChem (CID 8908616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).