ethyl 4-[2-[(2-methyl-4-nitrobenzoyl)amino]phenoxy]butanoate

C20H22N2O6 — CID 54091213

IUPACethyl 4-[2-[(2-methyl-4-nitrobenzoyl)amino]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C20H22N2O6/c1-3-27-19(23)9-6-12-28-18-8-5-4-7-17(18)21-20(24)16-11-10-15(22(25)26)13-14(16)2/h4-5,7-8,10-11,13H,3,6,9,12H2,1-2H3,(H,21,24)
InChIKeyMTZNYMAXBSEDKX-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.88
Rot. Bonds9

About ethyl 4-[2-[(2-methyl-4-nitrobenzoyl)amino]phenoxy]butanoate

ethyl 4-[2-[(2-methyl-4-nitrobenzoyl)amino]phenoxy]butanoate (PubChem CID 54091213) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is ethyl 4-[2-[(2-methyl-4-nitrobenzoyl)amino]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-[(2-methyl-4-nitrobenzoyl)amino]phenoxy]butanoate
PubChem CID54091213
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Nameethyl 4-[2-[(2-methyl-4-nitrobenzoyl)amino]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C20H22N2O6/c1-3-27-19(23)9-6-12-28-18-8-5-4-7-17(18)21-20(24)16-11-10-15(22(25)26)13-14(16)2/h4-5,7-8,10-11,13H,3,6,9,12H2,1-2H3,(H,21,24)
InChIKeyMTZNYMAXBSEDKX-UHFFFAOYSA-N
XLogP3.88
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.88
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

ethyl 4-(2-benzamido-5-nitrophenoxy)butanoate
CID 89048060
2-chloro-N-(2-hexoxyphenyl)-5-nitrobenzamide
CID 130176588
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate
CID 7856573
N-[2-(2-ethoxyethoxy)phenyl]-2-nitrobenzamide
CID 17134030
2-chloro-N-[2-(4-ethoxyphenoxy)phenyl]-4-nitrobenzamide
CID 8873797
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944
2-(2-amino-2-oxoethoxy)-N-(2-methyl-5-nitrophenyl)benzamide
CID 34795494
2-bromo-N-(2-methoxyphenyl)-5-nitrobenzamide
CID 1371919
N-(2-methoxy-4-nitrophenyl)-4-(2-methoxyphenoxy)butanamide
CID 2954646
N-(2-chloro-4-nitrophenyl)-2-ethoxybenzamide
CID 2931673
N-(2-butoxyphenyl)-2,4-diethoxybenzamide
CID 17087110
ethyl 4-(2,3-dimethoxy-5-nitrophenoxy)butanoate
CID 59442402

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2-methyl-4-nitrobenzoyl)amino]phenoxy]butanoate?
The IUPAC name of ethyl 4-[2-[(2-methyl-4-nitrobenzoyl)amino]phenoxy]butanoate (CID 54091213) is ethyl 4-[2-[(2-methyl-4-nitrobenzoyl)amino]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[2-[(2-methyl-4-nitrobenzoyl)amino]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[2-[(2-methyl-4-nitrobenzoyl)amino]phenoxy]butanoate is CCOC(=O)CCCOc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of ethyl 4-[2-[(2-methyl-4-nitrobenzoyl)amino]phenoxy]butanoate?
The InChIKey is MTZNYMAXBSEDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-3-27-19(23)9-6-12-28-18-8-5-4-7-17(18)21-20(24)16-11-10-15(22(25)26)13-14(16)2/h4-5,7-8,10-11,13H,3,6,9,12H2,1-2H3,(H,21,24).
What are the key properties of ethyl 4-[2-[(2-methyl-4-nitrobenzoyl)amino]phenoxy]butanoate?
ethyl 4-[2-[(2-methyl-4-nitrobenzoyl)amino]phenoxy]butanoate has a molecular weight of 386.40 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2-methyl-4-nitrobenzoyl)amino]phenoxy]butanoate is sourced from PubChem (CID 54091213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).