[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate

C23H17NO6 — CID 7203764

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H17NO6/c1-15-7-8-19(13-20(15)24(28)29)21(25)14-30-23(27)18-11-9-17(10-12-18)22(26)16-5-3-2-4-6-16/h2-13H,14H2,1H3
InChIKeyNBYJUWKHWDNUQZ-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.17
Rot. Bonds7

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

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate (PubChem CID 7203764) has the molecular formula C23H17NO6 and a molecular weight of 403.39 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
PubChem CID7203764
Molecular FormulaC23H17NO6
Molecular Weight403.39 g/mol
Exact Mass403.11
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H17NO6/c1-15-7-8-19(13-20(15)24(28)29)21(25)14-30-23(27)18-11-9-17(10-12-18)22(26)16-5-3-2-4-6-16/h2-13H,14H2,1H3
InChIKeyNBYJUWKHWDNUQZ-UHFFFAOYSA-N
XLogP4.17
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.17
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

Methyl 4-methyl-3-nitrobenzoate
CID 81816
[2-(3-Nitrophenyl)-2-oxoethyl] 2-phenylacetate
CID 2112394
Propionic acid, 3-phenyl-, 2-(3-nitrophenyl)-2-oxoethyl ester
CID 568849
(2-Oxo-1,2-diphenylethyl) 4-nitrobenzoate
CID 14320027
2-(4-methyl-3-nitrophenyl)-2-oxoethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
CID 701989
2-(4-Cyclohexylphenyl)-2-oxoethyl 2-nitrobenzoate
CID 1327881
phenacyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2346607
2-Nitrobenzoic acid [1-(4-methylphenyl)-1-oxopropan-2-yl] ester
CID 2925018
4-[4-(2-Methoxycarbonylphenyl)-3-nitro-phenyl]-2,4-dioxo-butanoic acid
CID 16728045
2-Oxo-2-phenylethyl 4-[(4-nitrophenyl)carbonyl]benzoate
CID 1115445
Methyl 4-(2-methoxy-2-oxoethyl)-3-nitrobenzoate
CID 22567524
2-{3-Nitrophenyl}-2-oxoethyl 4-aminobenzoate
CID 902640

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate (CID 7203764) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate is Cc1ccc(C(=O)COC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate?
The InChIKey is NBYJUWKHWDNUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO6/c1-15-7-8-19(13-20(15)24(28)29)21(25)14-30-23(27)18-11-9-17(10-12-18)22(26)16-5-3-2-4-6-16/h2-13H,14H2,1H3.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate has a molecular weight of 403.39 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate is sourced from PubChem (CID 7203764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).