[2-[4-[(4-methyl-2-nitrophenyl)methyl]phenyl]-2-oxoethyl] 2-benzamidoacetate

C25H22N2O6 — CID 90168199

IUPAC[2-[4-[(4-methyl-2-nitrophenyl)methyl]phenyl]-2-oxoethyl] 2-benzamidoacetate
SMILESCc1ccc(Cc2ccc(C(=O)COC(=O)CNC(=O)c3ccccc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H22N2O6/c1-17-7-10-21(22(13-17)27(31)32)14-18-8-11-19(12-9-18)23(28)16-33-24(29)15-26-25(30)20-5-3-2-4-6-20/h2-13H,14-16H2,1H3,(H,26,30)
InChIKeyQEQRKOZHWNPJIC-UHFFFAOYSA-N
MW446.46 g/mol
LogP3.65
Rot. Bonds9

About [2-[4-[(4-methyl-2-nitrophenyl)methyl]phenyl]-2-oxoethyl] 2-benzamidoacetate

[2-[4-[(4-methyl-2-nitrophenyl)methyl]phenyl]-2-oxoethyl] 2-benzamidoacetate (PubChem CID 90168199) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is [2-[4-[(4-methyl-2-nitrophenyl)methyl]phenyl]-2-oxoethyl] 2-benzamidoacetate.

Molecular Properties

Compound Name[2-[4-[(4-methyl-2-nitrophenyl)methyl]phenyl]-2-oxoethyl] 2-benzamidoacetate
PubChem CID90168199
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Name[2-[4-[(4-methyl-2-nitrophenyl)methyl]phenyl]-2-oxoethyl] 2-benzamidoacetate
SMILESCc1ccc(Cc2ccc(C(=O)COC(=O)CNC(=O)c3ccccc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H22N2O6/c1-17-7-10-21(22(13-17)27(31)32)14-18-8-11-19(12-9-18)23(28)16-33-24(29)15-26-25(30)20-5-3-2-4-6-20/h2-13H,14-16H2,1H3,(H,26,30)
InChIKeyQEQRKOZHWNPJIC-UHFFFAOYSA-N
XLogP3.65
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.65
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-nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate
CID 3499042
[2-oxo-2-(4-propylphenyl)ethyl] 2-benzamidoacetate
CID 7783022
(2-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
CID 3331358
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-benzamidoacetate
CID 2625404
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate
CID 3829044
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 2-benzamidoacetate
CID 7783025
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 2165374
[4-[2-(2-benzamidoacetyl)oxyacetyl]phenyl] benzoate
CID 2067592
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 42007014
benzyl 2-[(3-iodyl-4-nitrobenzoyl)amino]acetate
CID 86713123
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-benzamidoacetate
CID 7603617
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 8662268

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(4-methyl-2-nitrophenyl)methyl]phenyl]-2-oxoethyl] 2-benzamidoacetate?
The IUPAC name of [2-[4-[(4-methyl-2-nitrophenyl)methyl]phenyl]-2-oxoethyl] 2-benzamidoacetate (CID 90168199) is [2-[4-[(4-methyl-2-nitrophenyl)methyl]phenyl]-2-oxoethyl] 2-benzamidoacetate.
What is the SMILES notation for [2-[4-[(4-methyl-2-nitrophenyl)methyl]phenyl]-2-oxoethyl] 2-benzamidoacetate?
The canonical SMILES for [2-[4-[(4-methyl-2-nitrophenyl)methyl]phenyl]-2-oxoethyl] 2-benzamidoacetate is Cc1ccc(Cc2ccc(C(=O)COC(=O)CNC(=O)c3ccccc3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-[4-[(4-methyl-2-nitrophenyl)methyl]phenyl]-2-oxoethyl] 2-benzamidoacetate?
The InChIKey is QEQRKOZHWNPJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6/c1-17-7-10-21(22(13-17)27(31)32)14-18-8-11-19(12-9-18)23(28)16-33-24(29)15-26-25(30)20-5-3-2-4-6-20/h2-13H,14-16H2,1H3,(H,26,30).
What are the key properties of [2-[4-[(4-methyl-2-nitrophenyl)methyl]phenyl]-2-oxoethyl] 2-benzamidoacetate?
[2-[4-[(4-methyl-2-nitrophenyl)methyl]phenyl]-2-oxoethyl] 2-benzamidoacetate has a molecular weight of 446.46 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(4-methyl-2-nitrophenyl)methyl]phenyl]-2-oxoethyl] 2-benzamidoacetate is sourced from PubChem (CID 90168199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).