2-(2-acetylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate

C21H24N2O6 — CID 16797114

IUPAC2-(2-acetylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate
SMILESCCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)OCCOc1ccccc1C(C)=O
InChIInChI=1S/C21H24N2O6/c1-4-22(5-2)19-11-10-16(23(26)27)14-18(19)21(25)29-13-12-28-20-9-7-6-8-17(20)15(3)24/h6-11,14H,4-5,12-13H2,1-3H3
InChIKeyVUZCBOOBYZIIJY-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.88
Rot. Bonds10

About 2-(2-acetylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate

2-(2-acetylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate (PubChem CID 16797114) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-(2-acetylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name2-(2-acetylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate
PubChem CID16797114
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name2-(2-acetylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate
SMILESCCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)OCCOc1ccccc1C(C)=O
InChIInChI=1S/C21H24N2O6/c1-4-22(5-2)19-11-10-16(23(26)27)14-18(19)21(25)29-13-12-28-20-9-7-6-8-17(20)15(3)24/h6-11,14H,4-5,12-13H2,1-3H3
InChIKeyVUZCBOOBYZIIJY-UHFFFAOYSA-N
XLogP3.88
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate
CID 16797112
2-(2-methylphenoxy)ethyl 2-(dimethylamino)-5-nitrobenzoate
CID 7684598
1-[2-[ethyl(2-methoxyethyl)amino]-5-nitrophenyl]ethanone
CID 55129442
1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone
CID 62872855
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(diethylamino)-5-nitrobenzoate
CID 18268466
hexyl 2-hexoxy-5-nitrobenzoate
CID 139925523
2-(diethylamino)-N-hydroxy-5-nitrobenzamide
CID 91678196
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-(diethylamino)-5-nitrobenzoate
CID 16797385
ethyl 2-(N-aminoanilino)-5-nitrobenzoate
CID 71540909
1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone
CID 62873760
2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-nitrobenzoate
CID 7891622
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684908

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate?
The IUPAC name of 2-(2-acetylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate (CID 16797114) is 2-(2-acetylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate.
What is the SMILES notation for 2-(2-acetylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate?
The canonical SMILES for 2-(2-acetylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate is CCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)OCCOc1ccccc1C(C)=O.
What is the InChIKey of 2-(2-acetylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate?
The InChIKey is VUZCBOOBYZIIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-4-22(5-2)19-11-10-16(23(26)27)14-18(19)21(25)29-13-12-28-20-9-7-6-8-17(20)15(3)24/h6-11,14H,4-5,12-13H2,1-3H3.
What are the key properties of 2-(2-acetylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate?
2-(2-acetylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate has a molecular weight of 400.43 g/mol, XLogP of 3.88, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate is sourced from PubChem (CID 16797114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).