[3-(4-nitrophenoxy)phenyl] 4-[(4-bromophenoxy)methyl]benzoate

C26H18BrNO6 — CID 126183778

IUPAC[3-(4-nitrophenoxy)phenyl] 4-[(4-bromophenoxy)methyl]benzoate
SMILESO=C(Oc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)c1ccc(COc2ccc(Br)cc2)cc1
InChIInChI=1S/C26H18BrNO6/c27-20-8-12-22(13-9-20)32-17-18-4-6-19(7-5-18)26(29)34-25-3-1-2-24(16-25)33-23-14-10-21(11-15-23)28(30)31/h1-16H,17H2
InChIKeyBMBJZJRMLYLRBI-UHFFFAOYSA-N
MW520.34 g/mol
LogP6.95
Rot. Bonds8

About [3-(4-nitrophenoxy)phenyl] 4-[(4-bromophenoxy)methyl]benzoate

[3-(4-nitrophenoxy)phenyl] 4-[(4-bromophenoxy)methyl]benzoate (PubChem CID 126183778) has the molecular formula C26H18BrNO6 and a molecular weight of 520.34 g/mol. Its IUPAC name is [3-(4-nitrophenoxy)phenyl] 4-[(4-bromophenoxy)methyl]benzoate.

Molecular Properties

Compound Name[3-(4-nitrophenoxy)phenyl] 4-[(4-bromophenoxy)methyl]benzoate
PubChem CID126183778
Molecular FormulaC26H18BrNO6
Molecular Weight520.34 g/mol
Exact Mass519.03
IUPAC Name[3-(4-nitrophenoxy)phenyl] 4-[(4-bromophenoxy)methyl]benzoate
SMILESO=C(Oc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)c1ccc(COc2ccc(Br)cc2)cc1
InChIInChI=1S/C26H18BrNO6/c27-20-8-12-22(13-9-20)32-17-18-4-6-19(7-5-18)26(29)34-25-3-1-2-24(16-25)33-23-14-10-21(11-15-23)28(30)31/h1-16H,17H2
InChIKeyBMBJZJRMLYLRBI-UHFFFAOYSA-N
XLogP6.95
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.34
LogP ≤ 56.95
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(4-nitrophenoxy)phenyl] 4-[(4-methylphenoxy)methyl]benzoate
CID 126186558
(4-nitrophenyl)methyl 4-[(4-bromophenoxy)methyl]benzoate
CID 126184969
[3-(4-nitrophenoxy)phenyl]methyl 4-[(3-methylphenoxy)methyl]benzoate
CID 126183545
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate
CID 19294249
4-[(4-nitrophenyl)methoxy]benzamide
CID 7893395
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442
[3-(4-nitrophenoxy)phenyl]methyl benzoate
CID 126177903
3-[(4-nitrophenyl)methoxy]benzamide
CID 18354598
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
[3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate
CID 126184221
[3-(4-nitrophenoxy)phenyl]methyl 4-amino-3,5-dibromobenzoate
CID 126177867

Frequently Asked Questions

What is the IUPAC name of [3-(4-nitrophenoxy)phenyl] 4-[(4-bromophenoxy)methyl]benzoate?
The IUPAC name of [3-(4-nitrophenoxy)phenyl] 4-[(4-bromophenoxy)methyl]benzoate (CID 126183778) is [3-(4-nitrophenoxy)phenyl] 4-[(4-bromophenoxy)methyl]benzoate.
What is the SMILES notation for [3-(4-nitrophenoxy)phenyl] 4-[(4-bromophenoxy)methyl]benzoate?
The canonical SMILES for [3-(4-nitrophenoxy)phenyl] 4-[(4-bromophenoxy)methyl]benzoate is O=C(Oc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)c1ccc(COc2ccc(Br)cc2)cc1.
What is the InChIKey of [3-(4-nitrophenoxy)phenyl] 4-[(4-bromophenoxy)methyl]benzoate?
The InChIKey is BMBJZJRMLYLRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrNO6/c27-20-8-12-22(13-9-20)32-17-18-4-6-19(7-5-18)26(29)34-25-3-1-2-24(16-25)33-23-14-10-21(11-15-23)28(30)31/h1-16H,17H2.
What are the key properties of [3-(4-nitrophenoxy)phenyl] 4-[(4-bromophenoxy)methyl]benzoate?
[3-(4-nitrophenoxy)phenyl] 4-[(4-bromophenoxy)methyl]benzoate has a molecular weight of 520.34 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrophenoxy)phenyl] 4-[(4-bromophenoxy)methyl]benzoate is sourced from PubChem (CID 126183778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).