(3-nitrophenyl)methyl 3-phenoxybenzoate

C20H15NO5 — CID 2097644

IUPAC(3-nitrophenyl)methyl 3-phenoxybenzoate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H15NO5/c22-20(25-14-15-6-4-8-17(12-15)21(23)24)16-7-5-11-19(13-16)26-18-9-2-1-3-10-18/h1-13H,14H2
InChIKeyHMBXDQDOWDUFOB-UHFFFAOYSA-N
MW349.34 g/mol
LogP4.74
Rot. Bonds6

About (3-nitrophenyl)methyl 3-phenoxybenzoate

(3-nitrophenyl)methyl 3-phenoxybenzoate (PubChem CID 2097644) has the molecular formula C20H15NO5 and a molecular weight of 349.34 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 3-phenoxybenzoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 3-phenoxybenzoate
PubChem CID2097644
Molecular FormulaC20H15NO5
Molecular Weight349.34 g/mol
Exact Mass349.10
IUPAC Name(3-nitrophenyl)methyl 3-phenoxybenzoate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H15NO5/c22-20(25-14-15-6-4-8-17(12-15)21(23)24)16-7-5-11-19(13-16)26-18-9-2-1-3-10-18/h1-13H,14H2
InChIKeyHMBXDQDOWDUFOB-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

benzyl 3-(4-nitrophenoxy)benzoate
CID 957442
[3-(4-nitrophenoxy)phenyl]methyl benzoate
CID 126177903
(3-nitrophenyl)methyl 3-acetamidobenzoate
CID 2582139
[3-(4-nitrophenoxy)phenyl]methyl 4-amino-3,5-dibromobenzoate
CID 126177867
[3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate
CID 126184221
[4-(4-nitrophenoxy)phenyl]methyl 3-chlorobenzoate
CID 126185931
[3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate
CID 3953343
(3-nitrophenyl)methyl 3-(propanoylamino)benzoate
CID 891541
(3-nitrophenyl)methyl 3-(2-methylpropanoylamino)benzoate
CID 965891
[3-(4-nitrophenoxy)phenyl]methyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 126187357
[3-(4-nitrophenoxy)phenyl]methyl 2-anilinobenzoate
CID 126187083
[3-(4-nitrophenoxy)phenyl]methyl thiophene-2-carboxylate
CID 5026526

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 3-phenoxybenzoate?
The IUPAC name of (3-nitrophenyl)methyl 3-phenoxybenzoate (CID 2097644) is (3-nitrophenyl)methyl 3-phenoxybenzoate.
What is the SMILES notation for (3-nitrophenyl)methyl 3-phenoxybenzoate?
The canonical SMILES for (3-nitrophenyl)methyl 3-phenoxybenzoate is O=C(OCc1cccc([N+](=O)[O-])c1)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of (3-nitrophenyl)methyl 3-phenoxybenzoate?
The InChIKey is HMBXDQDOWDUFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO5/c22-20(25-14-15-6-4-8-17(12-15)21(23)24)16-7-5-11-19(13-16)26-18-9-2-1-3-10-18/h1-13H,14H2.
What are the key properties of (3-nitrophenyl)methyl 3-phenoxybenzoate?
(3-nitrophenyl)methyl 3-phenoxybenzoate 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 (3-nitrophenyl)methyl 3-phenoxybenzoate is sourced from PubChem (CID 2097644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).