[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate

C21H24N2O7 — CID 7146976

IUPAC[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)OCC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)cc1
InChIInChI=1S/C21H24N2O7/c1-14-6-11-18(23(26)27)21(15(14)2)22-19(24)13-30-20(25)5-4-12-29-17-9-7-16(28-3)8-10-17/h6-11H,4-5,12-13H2,1-3H3,(H,22,24)
InChIKeyHMNCQGPLUOKIQB-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.56
Rot. Bonds10

About [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate

[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate (PubChem CID 7146976) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate.

Molecular Properties

Compound Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
PubChem CID7146976
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)OCC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)cc1
InChIInChI=1S/C21H24N2O7/c1-14-6-11-18(23(26)27)21(15(14)2)22-19(24)13-30-20(25)5-4-12-29-17-9-7-16(28-3)8-10-17/h6-11H,4-5,12-13H2,1-3H3,(H,22,24)
InChIKeyHMNCQGPLUOKIQB-UHFFFAOYSA-N
XLogP3.56
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846550
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 7196168
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
CID 29143794
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 7729363
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
CID 8731416
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963019
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 7844454
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8631755
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 2073757
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate
CID 7147870
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 7775989
N-(2,3-dimethyl-6-nitrophenyl)-2-hydroxyacetamide
CID 16769548

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate?
The IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate (CID 7146976) is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate.
What is the SMILES notation for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate?
The canonical SMILES for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate is COc1ccc(OCCCC(=O)OCC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)cc1.
What is the InChIKey of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate?
The InChIKey is HMNCQGPLUOKIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-14-6-11-18(23(26)27)21(15(14)2)22-19(24)13-30-20(25)5-4-12-29-17-9-7-16(28-3)8-10-17/h6-11H,4-5,12-13H2,1-3H3,(H,22,24).
What are the key properties of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate?
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate has a molecular weight of 416.43 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate is sourced from PubChem (CID 7146976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).