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

C23H19NO6 — CID 7240055

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-phenylmethoxybenzoate
SMILESCc1ccc(C(=O)COC(=O)c2cccc(OCc3ccccc3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H19NO6/c1-16-10-11-18(13-21(16)24(27)28)22(25)15-30-23(26)19-8-5-9-20(12-19)29-14-17-6-3-2-4-7-17/h2-13H,14-15H2,1H3
InChIKeyXAQCRMRJQLGZOX-UHFFFAOYSA-N
MW405.41 g/mol
LogP4.52
Rot. Bonds8

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

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-phenylmethoxybenzoate (PubChem CID 7240055) has the molecular formula C23H19NO6 and a molecular weight of 405.41 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-phenylmethoxybenzoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-phenylmethoxybenzoate
PubChem CID7240055
Molecular FormulaC23H19NO6
Molecular Weight405.41 g/mol
Exact Mass405.12
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-phenylmethoxybenzoate
SMILESCc1ccc(C(=O)COC(=O)c2cccc(OCc3ccccc3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H19NO6/c1-16-10-11-18(13-21(16)24(27)28)22(25)15-30-23(26)19-8-5-9-20(12-19)29-14-17-6-3-2-4-7-17/h2-13H,14-15H2,1H3
InChIKeyXAQCRMRJQLGZOX-UHFFFAOYSA-N
XLogP4.52
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.52
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

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate
CID 7985964
[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 3-methyl-4-nitrobenzoate
CID 1421535
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-phenylmethoxybenzoate
CID 7240043
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7399166
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 7546510
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 955457
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 7694690
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 7625798
(3-methoxycarbonylphenyl)methyl 4-methyl-3-nitrobenzoate
CID 957055
3-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]benzonitrile
CID 7964049

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-phenylmethoxybenzoate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-phenylmethoxybenzoate (CID 7240055) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-phenylmethoxybenzoate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-phenylmethoxybenzoate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-phenylmethoxybenzoate is Cc1ccc(C(=O)COC(=O)c2cccc(OCc3ccccc3)c2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-phenylmethoxybenzoate?
The InChIKey is XAQCRMRJQLGZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO6/c1-16-10-11-18(13-21(16)24(27)28)22(25)15-30-23(26)19-8-5-9-20(12-19)29-14-17-6-3-2-4-7-17/h2-13H,14-15H2,1H3.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-phenylmethoxybenzoate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-phenylmethoxybenzoate has a molecular weight of 405.41 g/mol, XLogP of 4.52, 8 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] 3-phenylmethoxybenzoate is sourced from PubChem (CID 7240055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).