[2-(3-nitroanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate

C20H22N2O6 — CID 8924638

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCc1ccc(C(C)C)c(OCC(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H22N2O6/c1-13(2)17-8-7-14(3)9-18(17)27-12-20(24)28-11-19(23)21-15-5-4-6-16(10-15)22(25)26/h4-10,13H,11-12H2,1-3H3,(H,21,23)
InChIKeyGIGJSZJYZFZUHX-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.59
Rot. Bonds8

About [2-(3-nitroanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate

[2-(3-nitroanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate (PubChem CID 8924638) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
PubChem CID8924638
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCc1ccc(C(C)C)c(OCC(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H22N2O6/c1-13(2)17-8-7-14(3)9-18(17)27-12-20(24)28-11-19(23)21-15-5-4-6-16(10-15)22(25)26/h4-10,13H,11-12H2,1-3H3,(H,21,23)
InChIKeyGIGJSZJYZFZUHX-UHFFFAOYSA-N
XLogP3.59
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.59
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-(3-chloroanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 7839443
[2-(3-acetylanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 7839422
[2-(3-nitroanilino)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598010
N-(3-methylphenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 682181
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 7839428
3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzamide
CID 16618761
[2-(3-nitroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 2539798
N-(3-bromophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 1181239
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 2110373
N-[3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]phenyl]-2-phenoxyacetamide
CID 17231324
N-(4-methoxy-3-nitrophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 17101923
[2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506640

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate (CID 8924638) is [2-(3-nitroanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate is Cc1ccc(C(C)C)c(OCC(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
The InChIKey is GIGJSZJYZFZUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-13(2)17-8-7-14(3)9-18(17)27-12-20(24)28-11-19(23)21-15-5-4-6-16(10-15)22(25)26/h4-10,13H,11-12H2,1-3H3,(H,21,23).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
[2-(3-nitroanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate has a molecular weight of 386.40 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 8924638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).