[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate

C21H22N2O6 — CID 7235176

IUPAC[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
SMILESCc1cc(NC(=O)COC(=O)COc2ccc3c(c2)CCC3)c([N+](=O)[O-])cc1C
InChIInChI=1S/C21H22N2O6/c1-13-8-18(19(23(26)27)9-14(13)2)22-20(24)11-29-21(25)12-28-17-7-6-15-4-3-5-16(15)10-17/h6-10H,3-5,11-12H2,1-2H3,(H,22,24)
InChIKeyAEEYWMANBDIPJB-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.26
Rot. Bonds7

About [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate (PubChem CID 7235176) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate.

Molecular Properties

Compound Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
PubChem CID7235176
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
SMILESCc1cc(NC(=O)COC(=O)COc2ccc3c(c2)CCC3)c([N+](=O)[O-])cc1C
InChIInChI=1S/C21H22N2O6/c1-13-8-18(19(23(26)27)9-14(13)2)22-20(24)11-29-21(25)12-28-17-7-6-15-4-3-5-16(15)10-17/h6-10H,3-5,11-12H2,1-2H3,(H,22,24)
InChIKeyAEEYWMANBDIPJB-UHFFFAOYSA-N
XLogP3.26
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8924023
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7804021
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 9326953
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 4801499
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7235175
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7578935
N-(4-methyl-3-nitrophenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetamide
CID 2173161
[2-(2-chloroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 4801554
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842445
methyl 2-[4-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-methylphenoxy]acetate
CID 55916355
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate
CID 7796981
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7234926

Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate?
The IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate (CID 7235176) is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate.
What is the SMILES notation for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate?
The canonical SMILES for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate is Cc1cc(NC(=O)COC(=O)COc2ccc3c(c2)CCC3)c([N+](=O)[O-])cc1C.
What is the InChIKey of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate?
The InChIKey is AEEYWMANBDIPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-13-8-18(19(23(26)27)9-14(13)2)22-20(24)11-29-21(25)12-28-17-7-6-15-4-3-5-16(15)10-17/h6-10H,3-5,11-12H2,1-2H3,(H,22,24).
What are the key properties of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate?
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate has a molecular weight of 398.42 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate is sourced from PubChem (CID 7235176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).