2-methoxyethyl 3-(4-nitrobenzoyl)oxybenzoate

C17H15NO7 — CID 17170803

IUPAC2-methoxyethyl 3-(4-nitrobenzoyl)oxybenzoate
SMILESCOCCOC(=O)c1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H15NO7/c1-23-9-10-24-16(19)13-3-2-4-15(11-13)25-17(20)12-5-7-14(8-6-12)18(21)22/h2-8,11H,9-10H2,1H3
InChIKeyDJKNEHDSQDFBAT-UHFFFAOYSA-N
MW345.31 g/mol
LogP2.62
Rot. Bonds7

About 2-methoxyethyl 3-(4-nitrobenzoyl)oxybenzoate

2-methoxyethyl 3-(4-nitrobenzoyl)oxybenzoate (PubChem CID 17170803) has the molecular formula C17H15NO7 and a molecular weight of 345.31 g/mol. Its IUPAC name is 2-methoxyethyl 3-(4-nitrobenzoyl)oxybenzoate.

Molecular Properties

Compound Name2-methoxyethyl 3-(4-nitrobenzoyl)oxybenzoate
PubChem CID17170803
Molecular FormulaC17H15NO7
Molecular Weight345.31 g/mol
Exact Mass345.08
IUPAC Name2-methoxyethyl 3-(4-nitrobenzoyl)oxybenzoate
SMILESCOCCOC(=O)c1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H15NO7/c1-23-9-10-24-16(19)13-3-2-4-15(11-13)25-17(20)12-5-7-14(8-6-12)18(21)22/h2-8,11H,9-10H2,1H3
InChIKeyDJKNEHDSQDFBAT-UHFFFAOYSA-N
XLogP2.62
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

3-phenylpropyl 3-(4-nitrobenzoyl)oxybenzoate
CID 17161389
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate
CID 17151457
propyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate
CID 17169702
(4-nitrophenyl) 3-(2-phenoxyethoxy)benzoate
CID 23012126
[4-(2-methoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
CID 17162124
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-methoxybenzoate
CID 7702979
2-methoxyethyl 4-benzoyloxybenzoate
CID 17162027
(3-acetylphenyl) 3-nitrobenzoate
CID 785188
2-methoxyethyl 4-[(3,5-dinitrobenzoyl)amino]benzoate
CID 19169304
propyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17169670
guanidine;(4-nitrophenyl) benzoate
CID 68771606
2-cyanoethyl 4-nitrobenzoate
CID 71397538

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-(4-nitrobenzoyl)oxybenzoate?
The IUPAC name of 2-methoxyethyl 3-(4-nitrobenzoyl)oxybenzoate (CID 17170803) is 2-methoxyethyl 3-(4-nitrobenzoyl)oxybenzoate.
What is the SMILES notation for 2-methoxyethyl 3-(4-nitrobenzoyl)oxybenzoate?
The canonical SMILES for 2-methoxyethyl 3-(4-nitrobenzoyl)oxybenzoate is COCCOC(=O)c1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 2-methoxyethyl 3-(4-nitrobenzoyl)oxybenzoate?
The InChIKey is DJKNEHDSQDFBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO7/c1-23-9-10-24-16(19)13-3-2-4-15(11-13)25-17(20)12-5-7-14(8-6-12)18(21)22/h2-8,11H,9-10H2,1H3.
What are the key properties of 2-methoxyethyl 3-(4-nitrobenzoyl)oxybenzoate?
2-methoxyethyl 3-(4-nitrobenzoyl)oxybenzoate has a molecular weight of 345.31 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-(4-nitrobenzoyl)oxybenzoate is sourced from PubChem (CID 17170803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).