[2-(2-methoxyethoxy)-2-oxoethyl] 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate

C18H14Cl3NO8 — CID 70557118

IUPAC[2-(2-methoxyethoxy)-2-oxoethyl] 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate
SMILESCOCCOC(=O)COC(=O)c1cc(Oc2c(Cl)cc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H14Cl3NO8/c1-27-4-5-28-16(23)9-29-18(24)12-8-11(2-3-15(12)22(25)26)30-17-13(20)6-10(19)7-14(17)21/h2-3,6-8H,4-5,9H2,1H3
InChIKeyFCGIJHDADHCZJI-UHFFFAOYSA-N
MW478.67 g/mol
LogP4.69
Rot. Bonds9

About [2-(2-methoxyethoxy)-2-oxoethyl] 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate

[2-(2-methoxyethoxy)-2-oxoethyl] 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate (PubChem CID 70557118) has the molecular formula C18H14Cl3NO8 and a molecular weight of 478.67 g/mol. Its IUPAC name is [2-(2-methoxyethoxy)-2-oxoethyl] 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate.

Molecular Properties

Compound Name[2-(2-methoxyethoxy)-2-oxoethyl] 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate
PubChem CID70557118
Molecular FormulaC18H14Cl3NO8
Molecular Weight478.67 g/mol
Exact Mass476.98
IUPAC Name[2-(2-methoxyethoxy)-2-oxoethyl] 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate
SMILESCOCCOC(=O)COC(=O)c1cc(Oc2c(Cl)cc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H14Cl3NO8/c1-27-4-5-28-16(23)9-29-18(24)12-8-11(2-3-15(12)22(25)26)30-17-13(20)6-10(19)7-14(17)21/h2-3,6-8H,4-5,9H2,1H3
InChIKeyFCGIJHDADHCZJI-UHFFFAOYSA-N
XLogP4.69
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.67
LogP ≤ 54.69
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-methoxy-2-oxoethyl) 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 13092253
octan-2-yl 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate
CID 21486106
octyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
CID 21486095
2-[5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl]oxyacetic acid
CID 90849693
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19087524
[2-(2,4-dichlorophenyl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 8604063
2-benzylsulfanylethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 14050047
(3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19827374
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2095952
5-(4-methoxybutoxy)-2-nitrobenzoic acid
CID 102739582
methyl 5-(3-amino-3-oxopropoxy)-2-nitrobenzoate
CID 177325757
sodium 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyacetate
CID 70597280

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethoxy)-2-oxoethyl] 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate?
The IUPAC name of [2-(2-methoxyethoxy)-2-oxoethyl] 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate (CID 70557118) is [2-(2-methoxyethoxy)-2-oxoethyl] 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate.
What is the SMILES notation for [2-(2-methoxyethoxy)-2-oxoethyl] 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate?
The canonical SMILES for [2-(2-methoxyethoxy)-2-oxoethyl] 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate is COCCOC(=O)COC(=O)c1cc(Oc2c(Cl)cc(Cl)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-methoxyethoxy)-2-oxoethyl] 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate?
The InChIKey is FCGIJHDADHCZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3NO8/c1-27-4-5-28-16(23)9-29-18(24)12-8-11(2-3-15(12)22(25)26)30-17-13(20)6-10(19)7-14(17)21/h2-3,6-8H,4-5,9H2,1H3.
What are the key properties of [2-(2-methoxyethoxy)-2-oxoethyl] 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate?
[2-(2-methoxyethoxy)-2-oxoethyl] 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate has a molecular weight of 478.67 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethoxy)-2-oxoethyl] 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate is sourced from PubChem (CID 70557118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).