benzyl 3-(4-nitrophenoxy)benzoate

C20H15NO5 — CID 957442

IUPACbenzyl 3-(4-nitrophenoxy)benzoate
SMILESO=C(OCc1ccccc1)c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H15NO5/c22-20(25-14-15-5-2-1-3-6-15)16-7-4-8-19(13-16)26-18-11-9-17(10-12-18)21(23)24/h1-13H,14H2
InChIKeyZALUTGHLYLKJCW-UHFFFAOYSA-N
MW349.34 g/mol
LogP4.74
Rot. Bonds6

About benzyl 3-(4-nitrophenoxy)benzoate

benzyl 3-(4-nitrophenoxy)benzoate (PubChem CID 957442) has the molecular formula C20H15NO5 and a molecular weight of 349.34 g/mol. Its IUPAC name is benzyl 3-(4-nitrophenoxy)benzoate.

Molecular Properties

Compound Namebenzyl 3-(4-nitrophenoxy)benzoate
PubChem CID957442
Molecular FormulaC20H15NO5
Molecular Weight349.34 g/mol
Exact Mass349.10
IUPAC Namebenzyl 3-(4-nitrophenoxy)benzoate
SMILESO=C(OCc1ccccc1)c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H15NO5/c22-20(25-14-15-5-2-1-3-6-15)16-7-4-8-19(13-16)26-18-11-9-17(10-12-18)21(23)24/h1-13H,14H2
InChIKeyZALUTGHLYLKJCW-UHFFFAOYSA-N
XLogP4.74
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
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

[3-(4-nitrophenoxy)phenyl]methyl benzoate
CID 126177903
(3-nitrophenyl)methyl 3-phenoxybenzoate
CID 2097644
[4-(4-nitrophenoxy)phenyl]methyl 3-chlorobenzoate
CID 126185931
[3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate
CID 126184221
[3-(4-nitrophenoxy)phenyl]methyl 4-amino-3,5-dibromobenzoate
CID 126177867
[3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate
CID 3953343
[3-(4-nitrophenoxy)phenyl]methyl 4-[(3-methylphenoxy)methyl]benzoate
CID 126183545
3-(4-nitrophenoxy)benzoate
CID 3680439
[3-(4-nitrophenoxy)phenyl]methyl 2-anilinobenzoate
CID 126187083
[3-(4-nitrophenoxy)phenyl]methyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 126187357
(4-nitrophenyl)methyl naphthalene-2-carboxylate
CID 2507538
[3-(4-nitrophenoxy)phenyl]methyl thiophene-2-carboxylate
CID 5026526

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-nitrophenoxy)benzoate?
The IUPAC name of benzyl 3-(4-nitrophenoxy)benzoate (CID 957442) is benzyl 3-(4-nitrophenoxy)benzoate.
What is the SMILES notation for benzyl 3-(4-nitrophenoxy)benzoate?
The canonical SMILES for benzyl 3-(4-nitrophenoxy)benzoate is O=C(OCc1ccccc1)c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of benzyl 3-(4-nitrophenoxy)benzoate?
The InChIKey is ZALUTGHLYLKJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO5/c22-20(25-14-15-5-2-1-3-6-15)16-7-4-8-19(13-16)26-18-11-9-17(10-12-18)21(23)24/h1-13H,14H2.
What are the key properties of benzyl 3-(4-nitrophenoxy)benzoate?
benzyl 3-(4-nitrophenoxy)benzoate has a molecular weight of 349.34 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 benzyl 3-(4-nitrophenoxy)benzoate is sourced from PubChem (CID 957442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).