1-(3-nitrophenyl)ethyl 2-benzoylbenzoate

C22H17NO5 — CID 18090731

IUPAC1-(3-nitrophenyl)ethyl 2-benzoylbenzoate
SMILESCC(OC(=O)c1ccccc1C(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H17NO5/c1-15(17-10-7-11-18(14-17)23(26)27)28-22(25)20-13-6-5-12-19(20)21(24)16-8-3-2-4-9-16/h2-15H,1H3
InChIKeyXYDXJKKUHMMKQM-UHFFFAOYSA-N
MW375.38 g/mol
LogP4.74
Rot. Bonds6

About 1-(3-nitrophenyl)ethyl 2-benzoylbenzoate

1-(3-nitrophenyl)ethyl 2-benzoylbenzoate (PubChem CID 18090731) has the molecular formula C22H17NO5 and a molecular weight of 375.38 g/mol. Its IUPAC name is 1-(3-nitrophenyl)ethyl 2-benzoylbenzoate.

Molecular Properties

Compound Name1-(3-nitrophenyl)ethyl 2-benzoylbenzoate
PubChem CID18090731
Molecular FormulaC22H17NO5
Molecular Weight375.38 g/mol
Exact Mass375.11
IUPAC Name1-(3-nitrophenyl)ethyl 2-benzoylbenzoate
SMILESCC(OC(=O)c1ccccc1C(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H17NO5/c1-15(17-10-7-11-18(14-17)23(26)27)28-22(25)20-13-6-5-12-19(20)21(24)16-8-3-2-4-9-16/h2-15H,1H3
InChIKeyXYDXJKKUHMMKQM-UHFFFAOYSA-N
XLogP4.74
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.74
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

[(1R)-1-(3-nitrophenyl)ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 9382966
1-(3-nitrophenyl)ethyl 3-hydroxy-4-methylbenzoate
CID 18123561
1-(3-nitrophenyl)ethyl 4-methylsulfanylbenzoate
CID 18092152
[(1R)-1-(3-nitrophenyl)ethyl] 3-(methoxymethyl)benzoate
CID 8998595
[(1S)-1-(3-nitrophenyl)ethyl] 4-bromo-2-fluorobenzoate
CID 9388117
[(1R)-1-phenylethyl] 2-chloro-4-nitrobenzoate
CID 2195552
[(1R)-1-(3-nitrophenyl)ethyl] 5-chloro-2-methoxybenzoate
CID 8738363
[(1R)-1-(4-fluorophenyl)ethyl] 3-nitrobenzoate
CID 7866027
O-[1-(3-nitrophenyl)ethyl] N-phenylcarbamothioate
CID 4164959
[(1R)-1-(3-nitrophenyl)ethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8958360
1,3-dinitrobenzene;methyl benzoate
CID 174443884
2-(3-nitrobenzoyl)benzoyl chloride
CID 86186966

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)ethyl 2-benzoylbenzoate?
The IUPAC name of 1-(3-nitrophenyl)ethyl 2-benzoylbenzoate (CID 18090731) is 1-(3-nitrophenyl)ethyl 2-benzoylbenzoate.
What is the SMILES notation for 1-(3-nitrophenyl)ethyl 2-benzoylbenzoate?
The canonical SMILES for 1-(3-nitrophenyl)ethyl 2-benzoylbenzoate is CC(OC(=O)c1ccccc1C(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)ethyl 2-benzoylbenzoate?
The InChIKey is XYDXJKKUHMMKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5/c1-15(17-10-7-11-18(14-17)23(26)27)28-22(25)20-13-6-5-12-19(20)21(24)16-8-3-2-4-9-16/h2-15H,1H3.
What are the key properties of 1-(3-nitrophenyl)ethyl 2-benzoylbenzoate?
1-(3-nitrophenyl)ethyl 2-benzoylbenzoate has a molecular weight of 375.38 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)ethyl 2-benzoylbenzoate is sourced from PubChem (CID 18090731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).