[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate

C20H22N2O6 — CID 7147988

IUPAC[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
SMILESCc1cccc(OCCCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C)c1
InChIInChI=1S/C20H22N2O6/c1-14-5-3-6-17(11-14)27-10-4-7-20(24)28-13-19(23)21-18-9-8-16(22(25)26)12-15(18)2/h3,5-6,8-9,11-12H,4,7,10,13H2,1-2H3,(H,21,23)
InChIKeyWFXWSFFMHSLJRP-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.55
Rot. Bonds9

About [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate

[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate (PubChem CID 7147988) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate.

Molecular Properties

Compound Name[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
PubChem CID7147988
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
SMILESCc1cccc(OCCCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C)c1
InChIInChI=1S/C20H22N2O6/c1-14-5-3-6-17(11-14)27-10-4-7-20(24)28-13-19(23)21-18-9-8-16(22(25)26)12-15(18)2/h3,5-6,8-9,11-12H,4,7,10,13H2,1-2H3,(H,21,23)
InChIKeyWFXWSFFMHSLJRP-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
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-(3-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7167500
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853568
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate
CID 7147870
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853551
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 4634805
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148116
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139373
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147965
[2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147989
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 55306733
[2-(3-chloroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7167454
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139426

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The IUPAC name of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate (CID 7147988) is [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate.
What is the SMILES notation for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The canonical SMILES for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate is Cc1cccc(OCCCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C)c1.
What is the InChIKey of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The InChIKey is WFXWSFFMHSLJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-14-5-3-6-17(11-14)27-10-4-7-20(24)28-13-19(23)21-18-9-8-16(22(25)26)12-15(18)2/h3,5-6,8-9,11-12H,4,7,10,13H2,1-2H3,(H,21,23).
What are the key properties of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate has a molecular weight of 386.40 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate is sourced from PubChem (CID 7147988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).