[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate

C23H19NO5 — CID 7703831

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate
SMILESCc1ccc(C(=O)COC(=O)Cc2ccc(-c3ccccc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H19NO5/c1-16-7-10-20(14-21(16)24(27)28)22(25)15-29-23(26)13-17-8-11-19(12-9-17)18-5-3-2-4-6-18/h2-12,14H,13,15H2,1H3
InChIKeyBSSBFEYVKGXPLO-UHFFFAOYSA-N
MW389.41 g/mol
LogP4.54
Rot. Bonds7

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate (PubChem CID 7703831) has the molecular formula C23H19NO5 and a molecular weight of 389.41 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate
PubChem CID7703831
Molecular FormulaC23H19NO5
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate
SMILESCc1ccc(C(=O)COC(=O)Cc2ccc(-c3ccccc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H19NO5/c1-16-7-10-20(14-21(16)24(27)28)22(25)15-29-23(26)13-17-8-11-19(12-9-17)18-5-3-2-4-6-18/h2-12,14H,13,15H2,1H3
InChIKeyBSSBFEYVKGXPLO-UHFFFAOYSA-N
XLogP4.54
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8590041
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(3,4-dimethylphenyl)acetate
CID 7904837
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-phenylphenyl)acetate
CID 7704319
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate
CID 19644714
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 8753912
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 8753913
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7852929
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806396
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7627706
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate (CID 7703831) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate is Cc1ccc(C(=O)COC(=O)Cc2ccc(-c3ccccc3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate?
The InChIKey is BSSBFEYVKGXPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO5/c1-16-7-10-20(14-21(16)24(27)28)22(25)15-29-23(26)13-17-8-11-19(12-9-17)18-5-3-2-4-6-18/h2-12,14H,13,15H2,1H3.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate has a molecular weight of 389.41 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate is sourced from PubChem (CID 7703831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).