2-(3-ethylphenoxy)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

C19H19ClN2O6 — CID 55320538

IUPAC2-(3-ethylphenoxy)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESCCc1cccc(OCCOC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H19ClN2O6/c1-2-13-4-3-5-15(10-13)27-8-9-28-18(23)12-21-19(24)14-6-7-16(20)17(11-14)22(25)26/h3-7,10-11H,2,8-9,12H2,1H3,(H,21,24)
InChIKeyMUDGQHDGDUGBOI-UHFFFAOYSA-N
MW406.82 g/mol
LogP3.16
Rot. Bonds9

About 2-(3-ethylphenoxy)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

2-(3-ethylphenoxy)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (PubChem CID 55320538) has the molecular formula C19H19ClN2O6 and a molecular weight of 406.82 g/mol. Its IUPAC name is 2-(3-ethylphenoxy)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name2-(3-ethylphenoxy)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
PubChem CID55320538
Molecular FormulaC19H19ClN2O6
Molecular Weight406.82 g/mol
Exact Mass406.09
IUPAC Name2-(3-ethylphenoxy)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESCCc1cccc(OCCOC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H19ClN2O6/c1-2-13-4-3-5-15(10-13)27-8-9-28-18(23)12-21-19(24)14-6-7-16(20)17(11-14)22(25)26/h3-7,10-11H,2,8-9,12H2,1H3,(H,21,24)
InChIKeyMUDGQHDGDUGBOI-UHFFFAOYSA-N
XLogP3.16
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29385690
2-(4-methoxyphenyl)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877242
2-methylprop-2-enyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 18285898
[2-(diethylamino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877103
2-(3-ethylphenoxy)ethyl 2-chloro-5-nitrobenzoate
CID 55318710
1-chloro-4-[(3-ethylphenoxy)methyl]-2-nitrobenzene
CID 43350457
2-(3-ethylphenoxy)ethyl 2-nitrobenzoate
CID 55319024
2-(3-ethylphenoxy)ethyl 2-[(2-fluorobenzoyl)amino]acetate
CID 55316806
[2-(3-methylanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877296
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335277
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335306
(2-anilino-2-oxoethyl) 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877303

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylphenoxy)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The IUPAC name of 2-(3-ethylphenoxy)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (CID 55320538) is 2-(3-ethylphenoxy)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for 2-(3-ethylphenoxy)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The canonical SMILES for 2-(3-ethylphenoxy)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is CCc1cccc(OCCOC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-(3-ethylphenoxy)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The InChIKey is MUDGQHDGDUGBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O6/c1-2-13-4-3-5-15(10-13)27-8-9-28-18(23)12-21-19(24)14-6-7-16(20)17(11-14)22(25)26/h3-7,10-11H,2,8-9,12H2,1H3,(H,21,24).
What are the key properties of 2-(3-ethylphenoxy)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
2-(3-ethylphenoxy)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate has a molecular weight of 406.82 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylphenoxy)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 55320538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).