[2-(4-methoxybenzoyl)oxy-1-phenylethyl] 4-nitrobenzoate

C23H19NO7 — CID 10717064

IUPAC[2-(4-methoxybenzoyl)oxy-1-phenylethyl] 4-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(OC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1
InChIInChI=1S/C23H19NO7/c1-29-20-13-9-17(10-14-20)22(25)30-15-21(16-5-3-2-4-6-16)31-23(26)18-7-11-19(12-8-18)24(27)28/h2-14,21H,15H2,1H3
InChIKeyALWNOZFNXHTTIN-UHFFFAOYSA-N
MW421.41 g/mol
LogP4.36
Rot. Bonds8

About [2-(4-methoxybenzoyl)oxy-1-phenylethyl] 4-nitrobenzoate

[2-(4-methoxybenzoyl)oxy-1-phenylethyl] 4-nitrobenzoate (PubChem CID 10717064) has the molecular formula C23H19NO7 and a molecular weight of 421.41 g/mol. Its IUPAC name is [2-(4-methoxybenzoyl)oxy-1-phenylethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-methoxybenzoyl)oxy-1-phenylethyl] 4-nitrobenzoate
PubChem CID10717064
Molecular FormulaC23H19NO7
Molecular Weight421.41 g/mol
Exact Mass421.12
IUPAC Name[2-(4-methoxybenzoyl)oxy-1-phenylethyl] 4-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(OC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1
InChIInChI=1S/C23H19NO7/c1-29-20-13-9-17(10-14-20)22(25)30-15-21(16-5-3-2-4-6-16)31-23(26)18-7-11-19(12-8-18)24(27)28/h2-14,21H,15H2,1H3
InChIKeyALWNOZFNXHTTIN-UHFFFAOYSA-N
XLogP4.36
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[(2S)-2-[4-(2-methylpropoxy)benzoyl]oxy-2-phenylethyl] 4-(2-methylpropoxy)benzoate
CID 22838168
[2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate
CID 19742341
[2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate
CID 19742408
[4-[2-[4-(4-cyanobenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-cyanobenzoate
CID 19742368
2-(4-methoxybenzoyl)oxypropyl 4-methoxybenzoate
CID 90778073
[(2R)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] 4-nitrobenzoate
CID 11290873
[2-phenyl-2-[4-(propan-2-yloxymethyl)benzoyl]oxyethyl] 4-(propan-2-yloxymethyl)benzoate
CID 57289114
4-[(4-methoxyphenyl)methoxy]butyl 4-nitrobenzoate
CID 15358066
3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
CID 2947002
[4-[2-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-decoxybenzoate
CID 19742372
(2-hydroxy-3-phenylpropyl) 4-nitrobenzoate
CID 135006261
[(1S)-2-[1-[(dimethylamino)methyl]cyclohexyl]-1-phenylethyl] 4-nitrobenzoate
CID 7212844

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxybenzoyl)oxy-1-phenylethyl] 4-nitrobenzoate?
The IUPAC name of [2-(4-methoxybenzoyl)oxy-1-phenylethyl] 4-nitrobenzoate (CID 10717064) is [2-(4-methoxybenzoyl)oxy-1-phenylethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-(4-methoxybenzoyl)oxy-1-phenylethyl] 4-nitrobenzoate?
The canonical SMILES for [2-(4-methoxybenzoyl)oxy-1-phenylethyl] 4-nitrobenzoate is COc1ccc(C(=O)OCC(OC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1.
What is the InChIKey of [2-(4-methoxybenzoyl)oxy-1-phenylethyl] 4-nitrobenzoate?
The InChIKey is ALWNOZFNXHTTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO7/c1-29-20-13-9-17(10-14-20)22(25)30-15-21(16-5-3-2-4-6-16)31-23(26)18-7-11-19(12-8-18)24(27)28/h2-14,21H,15H2,1H3.
What are the key properties of [2-(4-methoxybenzoyl)oxy-1-phenylethyl] 4-nitrobenzoate?
[2-(4-methoxybenzoyl)oxy-1-phenylethyl] 4-nitrobenzoate has a molecular weight of 421.41 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxybenzoyl)oxy-1-phenylethyl] 4-nitrobenzoate is sourced from PubChem (CID 10717064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).