[2-(4-nitrophenyl)-2-oxoethyl] 3-(2-phenylethynyl)benzoate

C23H15NO5 — CID 2251155

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 3-(2-phenylethynyl)benzoate
SMILESO=C(COC(=O)c1cccc(C#Cc2ccccc2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H15NO5/c25-22(19-11-13-21(14-12-19)24(27)28)16-29-23(26)20-8-4-7-18(15-20)10-9-17-5-2-1-3-6-17/h1-8,11-15H,16H2
InChIKeyWDCOQHJLAVUWBV-UHFFFAOYSA-N
MW385.38 g/mol
LogP4.03
Rot. Bonds5

About [2-(4-nitrophenyl)-2-oxoethyl] 3-(2-phenylethynyl)benzoate

[2-(4-nitrophenyl)-2-oxoethyl] 3-(2-phenylethynyl)benzoate (PubChem CID 2251155) has the molecular formula C23H15NO5 and a molecular weight of 385.38 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 3-(2-phenylethynyl)benzoate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 3-(2-phenylethynyl)benzoate
PubChem CID2251155
Molecular FormulaC23H15NO5
Molecular Weight385.38 g/mol
Exact Mass385.10
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 3-(2-phenylethynyl)benzoate
SMILESO=C(COC(=O)c1cccc(C#Cc2ccccc2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H15NO5/c25-22(19-11-13-21(14-12-19)24(27)28)16-29-23(26)20-8-4-7-18(15-20)10-9-17-5-2-1-3-6-17/h1-8,11-15H,16H2
InChIKeyWDCOQHJLAVUWBV-UHFFFAOYSA-N
XLogP4.03
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 54.03
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
CID 3094936
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-nitrobenzoate
CID 3375712
bis[3-[2-(4-nitrophenyl)ethynyl]phenyl]methanone
CID 4517949
[2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 5209942
[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate
CID 23764641
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)-4-phenylquinoline-6-carboxylate
CID 126024991
phenacyl 4-bromo-3-nitrobenzoate
CID 1422605
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
1-(4-nitrophenyl)-3-phenylprop-2-yn-1-one
CID 891179
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
[2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate
CID 2899159
phenacyl 4-(methylamino)-3-nitrobenzoate
CID 7262528

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 3-(2-phenylethynyl)benzoate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 3-(2-phenylethynyl)benzoate (CID 2251155) is [2-(4-nitrophenyl)-2-oxoethyl] 3-(2-phenylethynyl)benzoate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 3-(2-phenylethynyl)benzoate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 3-(2-phenylethynyl)benzoate is O=C(COC(=O)c1cccc(C#Cc2ccccc2)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 3-(2-phenylethynyl)benzoate?
The InChIKey is WDCOQHJLAVUWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO5/c25-22(19-11-13-21(14-12-19)24(27)28)16-29-23(26)20-8-4-7-18(15-20)10-9-17-5-2-1-3-6-17/h1-8,11-15H,16H2.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 3-(2-phenylethynyl)benzoate?
[2-(4-nitrophenyl)-2-oxoethyl] 3-(2-phenylethynyl)benzoate has a molecular weight of 385.38 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 3-(2-phenylethynyl)benzoate is sourced from PubChem (CID 2251155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).