2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate

C19H21NO8 — CID 8666572

IUPAC2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
SMILESCCOc1cc(C(=O)OCCOc2ccc(OC)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H21NO8/c1-4-26-18-11-15(16(20(22)23)12-17(18)25-3)19(21)28-10-9-27-14-7-5-13(24-2)6-8-14/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyQAIKUGBNGZMVMB-UHFFFAOYSA-N
MW391.38 g/mol
LogP3.25
Rot. Bonds10

About 2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate

2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate (PubChem CID 8666572) has the molecular formula C19H21NO8 and a molecular weight of 391.38 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
PubChem CID8666572
Molecular FormulaC19H21NO8
Molecular Weight391.38 g/mol
Exact Mass391.13
IUPAC Name2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
SMILESCCOc1cc(C(=O)OCCOc2ccc(OC)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H21NO8/c1-4-26-18-11-15(16(20(22)23)12-17(18)25-3)19(21)28-10-9-27-14-7-5-13(24-2)6-8-14/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyQAIKUGBNGZMVMB-UHFFFAOYSA-N
XLogP3.25
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

2-(3,5-dimethylphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666255
3-(4-fluorophenoxy)propyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 35350746
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124883
(2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666474
4-ethoxy-5-methoxy-N-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 26644252
ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate
CID 11186961
pyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 38123406
[4-(4-cyanophenyl)phenyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 18224920
(4-methoxy-2-nitrophenyl) 5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoate
CID 55467373
(2-bromophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666657
(2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125094
N-(2,5-dimethoxyphenyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 34051188

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate?
The IUPAC name of 2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate (CID 8666572) is 2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate.
What is the SMILES notation for 2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate?
The canonical SMILES for 2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate is CCOc1cc(C(=O)OCCOc2ccc(OC)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate?
The InChIKey is QAIKUGBNGZMVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO8/c1-4-26-18-11-15(16(20(22)23)12-17(18)25-3)19(21)28-10-9-27-14-7-5-13(24-2)6-8-14/h5-8,11-12H,4,9-10H2,1-3H3.
What are the key properties of 2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate?
2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate has a molecular weight of 391.38 g/mol, XLogP of 3.25, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate is sourced from PubChem (CID 8666572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).