[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate

C21H20N2O6 — CID 8525096

IUPAC[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)OCC(=O)Nc3c([N+](=O)[O-])ccc(C)c3C)coc2c1
InChIInChI=1S/C21H20N2O6/c1-12-4-6-16-15(10-28-18(16)8-12)9-20(25)29-11-19(24)22-21-14(3)13(2)5-7-17(21)23(26)27/h4-8,10H,9,11H2,1-3H3,(H,22,24)
InChIKeyPFLIQEWXQJWQKP-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.99
Rot. Bonds6

About [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate

[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate (PubChem CID 8525096) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
PubChem CID8525096
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)OCC(=O)Nc3c([N+](=O)[O-])ccc(C)c3C)coc2c1
InChIInChI=1S/C21H20N2O6/c1-12-4-6-16-15(10-28-18(16)8-12)9-20(25)29-11-19(24)22-21-14(3)13(2)5-7-17(21)23(26)27/h4-8,10H,9,11H2,1-3H3,(H,22,24)
InChIKeyPFLIQEWXQJWQKP-UHFFFAOYSA-N
XLogP3.99
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.99
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-acetamidoanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525331
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872035
[2-(tert-butylamino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872108
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8631755
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617659
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525108
[2-(4-methoxyanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525277
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872216
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846550
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251943
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 7879506
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 24518726

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate (CID 8525096) is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate is Cc1ccc2c(CC(=O)OCC(=O)Nc3c([N+](=O)[O-])ccc(C)c3C)coc2c1.
What is the InChIKey of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The InChIKey is PFLIQEWXQJWQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-12-4-6-16-15(10-28-18(16)8-12)9-20(25)29-11-19(24)22-21-14(3)13(2)5-7-17(21)23(26)27/h4-8,10H,9,11H2,1-3H3,(H,22,24).
What are the key properties of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate has a molecular weight of 396.40 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 8525096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).