[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate

C24H21NO6 — CID 7889835

IUPAC[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
SMILESCc1ccc(C(=O)[C@H](OC(=O)COc2ccccc2[N+](=O)[O-])c2ccc(C)cc2)cc1
InChIInChI=1S/C24H21NO6/c1-16-7-11-18(12-8-16)23(27)24(19-13-9-17(2)10-14-19)31-22(26)15-30-21-6-4-3-5-20(21)25(28)29/h3-14,24H,15H2,1-2H3/t24-/m1/s1
InChIKeyNRIQJWHOTSVFTR-XMMPIXPASA-N
MW419.43 g/mol
LogP4.76
Rot. Bonds8

About [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate

[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate (PubChem CID 7889835) has the molecular formula C24H21NO6 and a molecular weight of 419.43 g/mol. Its IUPAC name is [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
PubChem CID7889835
Molecular FormulaC24H21NO6
Molecular Weight419.43 g/mol
Exact Mass419.14
IUPAC Name[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
SMILESCc1ccc(C(=O)[C@H](OC(=O)COc2ccccc2[N+](=O)[O-])c2ccc(C)cc2)cc1
InChIInChI=1S/C24H21NO6/c1-16-7-11-18(12-8-16)23(27)24(19-13-9-17(2)10-14-19)31-22(26)15-30-21-6-4-3-5-20(21)25(28)29/h3-14,24H,15H2,1-2H3/t24-/m1/s1
InChIKeyNRIQJWHOTSVFTR-XMMPIXPASA-N
XLogP4.76
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.76
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

[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate
CID 9412966
[1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 18285359
[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(2-nitrophenoxy)acetate
CID 7788951
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate
CID 7889857
(2-oxo-1,2-diphenylethyl) 2-(2-methylphenoxy)acetate
CID 2912459
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2-methylphenoxy)acetate
CID 4205916
1-(4-butan-2-ylphenyl)-2-(2-nitrophenoxy)ethanone
CID 55318642
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 7788772
[(1S)-1-(2-chlorophenyl)ethyl] 2-(2-nitrophenoxy)acetate
CID 7889861
(2-fluorophenyl) 2-(2-nitrophenoxy)acetate
CID 7900804
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-phenylacetate
CID 2926303
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 7860985

Frequently Asked Questions

What is the IUPAC name of [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The IUPAC name of [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate (CID 7889835) is [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The canonical SMILES for [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate is Cc1ccc(C(=O)[C@H](OC(=O)COc2ccccc2[N+](=O)[O-])c2ccc(C)cc2)cc1.
What is the InChIKey of [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The InChIKey is NRIQJWHOTSVFTR-XMMPIXPASA-N. The full InChI is InChI=1S/C24H21NO6/c1-16-7-11-18(12-8-16)23(27)24(19-13-9-17(2)10-14-19)31-22(26)15-30-21-6-4-3-5-20(21)25(28)29/h3-14,24H,15H2,1-2H3/t24-/m1/s1.
What are the key properties of [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate has a molecular weight of 419.43 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 7889835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).