ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate

C15H21NO8 — CID 11186961

IUPACethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate
SMILESCCOC(=O)c1cc(OCCOC)c(OCCOC)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21NO8/c1-4-22-15(17)11-9-13(23-7-5-20-2)14(24-8-6-21-3)10-12(11)16(18)19/h9-10H,4-8H2,1-3H3
InChIKeyVOHOFZNVWZWVMA-UHFFFAOYSA-N
MW343.33 g/mol
LogP1.82
Rot. Bonds11

About ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate

ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate (PubChem CID 11186961) has the molecular formula C15H21NO8 and a molecular weight of 343.33 g/mol. Its IUPAC name is ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate
PubChem CID11186961
Molecular FormulaC15H21NO8
Molecular Weight343.33 g/mol
Exact Mass343.13
IUPAC Nameethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate
SMILESCCOC(=O)c1cc(OCCOC)c(OCCOC)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21NO8/c1-4-22-15(17)11-9-13(23-7-5-20-2)14(24-8-6-21-3)10-12(11)16(18)19/h9-10H,4-8H2,1-3H3
InChIKeyVOHOFZNVWZWVMA-UHFFFAOYSA-N
XLogP1.82
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 51.82
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

4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
2-(3,5-dimethylphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666255
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
ethane;ethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate
CID 143274795
ethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate
CID 24658823
2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666572
(4-methoxy-2-nitrophenyl) 5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoate
CID 55467373
5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160
N-(3-aminobutyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide;hydrochloride
CID 119496680
[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

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate?
The IUPAC name of ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate (CID 11186961) is ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate.
What is the SMILES notation for ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate?
The canonical SMILES for ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate is CCOC(=O)c1cc(OCCOC)c(OCCOC)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate?
The InChIKey is VOHOFZNVWZWVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO8/c1-4-22-15(17)11-9-13(23-7-5-20-2)14(24-8-6-21-3)10-12(11)16(18)19/h9-10H,4-8H2,1-3H3.
What are the key properties of ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate?
ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate has a molecular weight of 343.33 g/mol, XLogP of 1.82, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate is sourced from PubChem (CID 11186961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).