(5-acetyl-2-ethoxyphenyl)methyl 2-(2-nitrophenoxy)acetate

C19H19NO7 — CID 7788899

IUPAC(5-acetyl-2-ethoxyphenyl)methyl 2-(2-nitrophenoxy)acetate
SMILESCCOc1ccc(C(C)=O)cc1COC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H19NO7/c1-3-25-17-9-8-14(13(2)21)10-15(17)11-27-19(22)12-26-18-7-5-4-6-16(18)20(23)24/h4-10H,3,11-12H2,1-2H3
InChIKeyKUPJGJMULKRRQR-UHFFFAOYSA-N
MW373.36 g/mol
LogP3.32
Rot. Bonds9

About (5-acetyl-2-ethoxyphenyl)methyl 2-(2-nitrophenoxy)acetate

(5-acetyl-2-ethoxyphenyl)methyl 2-(2-nitrophenoxy)acetate (PubChem CID 7788899) has the molecular formula C19H19NO7 and a molecular weight of 373.36 g/mol. Its IUPAC name is (5-acetyl-2-ethoxyphenyl)methyl 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name(5-acetyl-2-ethoxyphenyl)methyl 2-(2-nitrophenoxy)acetate
PubChem CID7788899
Molecular FormulaC19H19NO7
Molecular Weight373.36 g/mol
Exact Mass373.12
IUPAC Name(5-acetyl-2-ethoxyphenyl)methyl 2-(2-nitrophenoxy)acetate
SMILESCCOc1ccc(C(C)=O)cc1COC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H19NO7/c1-3-25-17-9-8-14(13(2)21)10-15(17)11-27-19(22)12-26-18-7-5-4-6-16(18)20(23)24/h4-10H,3,11-12H2,1-2H3
InChIKeyKUPJGJMULKRRQR-UHFFFAOYSA-N
XLogP3.32
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(5-acetyl-2-ethoxyphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124873
(5-acetyl-2-ethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 9141014
1-benzothiophen-3-ylmethyl 2-(2-nitrophenoxy)acetate
CID 55886139
(4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-nitrophenoxy)acetate
CID 7889853
1-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone
CID 9279079
1-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-ethoxyphenyl]ethanone
CID 35796656
(2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389545
(6-bromo-1,3-benzodioxol-5-yl)methyl 2-(2-nitrophenoxy)acetate
CID 7433944
1-[4-ethoxy-3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]phenyl]ethanone
CID 3501169
N-(4-acetylphenyl)-2-(2-nitrophenoxy)acetamide
CID 717260
bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene
CID 175518367
(5-acetyl-2-ethoxyphenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013688

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl 2-(2-nitrophenoxy)acetate?
The IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl 2-(2-nitrophenoxy)acetate (CID 7788899) is (5-acetyl-2-ethoxyphenyl)methyl 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for (5-acetyl-2-ethoxyphenyl)methyl 2-(2-nitrophenoxy)acetate?
The canonical SMILES for (5-acetyl-2-ethoxyphenyl)methyl 2-(2-nitrophenoxy)acetate is CCOc1ccc(C(C)=O)cc1COC(=O)COc1ccccc1[N+](=O)[O-].
What is the InChIKey of (5-acetyl-2-ethoxyphenyl)methyl 2-(2-nitrophenoxy)acetate?
The InChIKey is KUPJGJMULKRRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO7/c1-3-25-17-9-8-14(13(2)21)10-15(17)11-27-19(22)12-26-18-7-5-4-6-16(18)20(23)24/h4-10H,3,11-12H2,1-2H3.
What are the key properties of (5-acetyl-2-ethoxyphenyl)methyl 2-(2-nitrophenoxy)acetate?
(5-acetyl-2-ethoxyphenyl)methyl 2-(2-nitrophenoxy)acetate has a molecular weight of 373.36 g/mol, XLogP of 3.32, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-ethoxyphenyl)methyl 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 7788899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).