[2-(2,5-diethylphenyl)-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate

C21H20N2O7 — CID 55367655

IUPAC[2-(2,5-diethylphenyl)-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESCCc1ccc(CC)c(C(=O)COC(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)c1
InChIInChI=1S/C21H20N2O7/c1-3-13-5-6-14(4-2)16(9-13)18(24)12-29-20(25)11-22-17-8-7-15(23(27)28)10-19(17)30-21(22)26/h5-10H,3-4,11-12H2,1-2H3
InChIKeyMQDFXDJCNKPDBN-UHFFFAOYSA-N
MW412.40 g/mol
LogP3.05
Rot. Bonds8

About [2-(2,5-diethylphenyl)-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate

[2-(2,5-diethylphenyl)-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate (PubChem CID 55367655) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is [2-(2,5-diethylphenyl)-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[2-(2,5-diethylphenyl)-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
PubChem CID55367655
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name[2-(2,5-diethylphenyl)-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESCCc1ccc(CC)c(C(=O)COC(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)c1
InChIInChI=1S/C21H20N2O7/c1-3-13-5-6-14(4-2)16(9-13)18(24)12-29-20(25)11-22-17-8-7-15(23(27)28)10-19(17)30-21(22)26/h5-10H,3-4,11-12H2,1-2H3
InChIKeyMQDFXDJCNKPDBN-UHFFFAOYSA-N
XLogP3.05
TPSA121.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(2,4,6-trichlorophenyl) 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 55374488
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 8951777
cyclohexyl 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 60562465
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 8951798
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 55476171
N-(4-butylphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9404142
[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 98291829
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-pentylacetamide
CID 78794436
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 8951770
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 8640746
5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one
CID 62040396
3-(diethylaminomethyl)-6-nitro-1,3-benzoxazol-2-one
CID 171981404

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-diethylphenyl)-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate?
The IUPAC name of [2-(2,5-diethylphenyl)-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate (CID 55367655) is [2-(2,5-diethylphenyl)-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate.
What is the SMILES notation for [2-(2,5-diethylphenyl)-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate?
The canonical SMILES for [2-(2,5-diethylphenyl)-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate is CCc1ccc(CC)c(C(=O)COC(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)c1.
What is the InChIKey of [2-(2,5-diethylphenyl)-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate?
The InChIKey is MQDFXDJCNKPDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O7/c1-3-13-5-6-14(4-2)16(9-13)18(24)12-29-20(25)11-22-17-8-7-15(23(27)28)10-19(17)30-21(22)26/h5-10H,3-4,11-12H2,1-2H3.
What are the key properties of [2-(2,5-diethylphenyl)-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate?
[2-(2,5-diethylphenyl)-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate has a molecular weight of 412.40 g/mol, XLogP of 3.05, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-diethylphenyl)-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate is sourced from PubChem (CID 55367655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).