[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate

C21H21NO6 — CID 7212505

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C)c(C(=O)CCC(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H21NO6/c1-13-4-5-14(2)17(10-13)19(23)8-9-21(25)28-12-20(24)16-7-6-15(3)18(11-16)22(26)27/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyBCECTIOHOBLOCW-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.91
Rot. Bonds8

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate (PubChem CID 7212505) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
PubChem CID7212505
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C)c(C(=O)CCC(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H21NO6/c1-13-4-5-14(2)17(10-13)19(23)8-9-21(25)28-12-20(24)16-7-6-15(3)18(11-16)22(26)27/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyBCECTIOHOBLOCW-UHFFFAOYSA-N
XLogP3.91
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.91
H-Bond Donors ≤ 50
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212502
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate
CID 19644714
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-(2-methylanilino)-5-oxopentanoate
CID 4671790
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8821890
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyanilino)-4-oxobutanoate
CID 2283989
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 9140356
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate
CID 1336825
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7813177
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703831
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663226
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8590041

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate (CID 7212505) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate is Cc1ccc(C)c(C(=O)CCC(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The InChIKey is BCECTIOHOBLOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-13-4-5-14(2)17(10-13)19(23)8-9-21(25)28-12-20(24)16-7-6-15(3)18(11-16)22(26)27/h4-7,10-11H,8-9,12H2,1-3H3.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate has a molecular weight of 383.40 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 7212505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).