[3-(4-nitrophenoxy)phenyl]methyl 2-anilinobenzoate

C26H20N2O5 — CID 126187083

IUPAC[3-(4-nitrophenoxy)phenyl]methyl 2-anilinobenzoate
SMILESO=C(OCc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)c1ccccc1Nc1ccccc1
InChIInChI=1S/C26H20N2O5/c29-26(24-11-4-5-12-25(24)27-20-8-2-1-3-9-20)32-18-19-7-6-10-23(17-19)33-22-15-13-21(14-16-22)28(30)31/h1-17,27H,18H2
InChIKeyVVFFXJXHHOSDBJ-UHFFFAOYSA-N
MW440.46 g/mol
LogP6.49
Rot. Bonds8

About [3-(4-nitrophenoxy)phenyl]methyl 2-anilinobenzoate

[3-(4-nitrophenoxy)phenyl]methyl 2-anilinobenzoate (PubChem CID 126187083) has the molecular formula C26H20N2O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is [3-(4-nitrophenoxy)phenyl]methyl 2-anilinobenzoate.

Molecular Properties

Compound Name[3-(4-nitrophenoxy)phenyl]methyl 2-anilinobenzoate
PubChem CID126187083
Molecular FormulaC26H20N2O5
Molecular Weight440.46 g/mol
Exact Mass440.14
IUPAC Name[3-(4-nitrophenoxy)phenyl]methyl 2-anilinobenzoate
SMILESO=C(OCc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)c1ccccc1Nc1ccccc1
InChIInChI=1S/C26H20N2O5/c29-26(24-11-4-5-12-25(24)27-20-8-2-1-3-9-20)32-18-19-7-6-10-23(17-19)33-22-15-13-21(14-16-22)28(30)31/h1-17,27H,18H2
InChIKeyVVFFXJXHHOSDBJ-UHFFFAOYSA-N
XLogP6.49
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 56.49
H-Bond Donors ≤ 51
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

[3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate
CID 3953343
[3-(4-nitrophenoxy)phenyl]methyl benzoate
CID 126177903
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442
(3-fluorophenyl)methyl 2-anilinobenzoate
CID 4574449
[3-(4-nitrophenoxy)phenyl]methyl 2-oxo-1H-quinoline-4-carboxylate
CID 126183872
[4-(4-nitrophenoxy)phenyl]methyl 2-(furan-2-carbonylamino)benzoate
CID 163338585
[3-(4-nitrophenoxy)phenyl]methyl thiophene-2-carboxylate
CID 5026526
[3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate
CID 126184221
[3-(4-nitrophenoxy)phenyl]methyl 4-amino-3,5-dibromobenzoate
CID 126177867
(3-nitrophenyl)methyl 3-phenoxybenzoate
CID 2097644
(3-nitrophenyl)methyl 2-acetamidobenzoate
CID 891381
[3-(4-nitrophenoxy)phenyl]methyl 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
CID 3928955

Frequently Asked Questions

What is the IUPAC name of [3-(4-nitrophenoxy)phenyl]methyl 2-anilinobenzoate?
The IUPAC name of [3-(4-nitrophenoxy)phenyl]methyl 2-anilinobenzoate (CID 126187083) is [3-(4-nitrophenoxy)phenyl]methyl 2-anilinobenzoate.
What is the SMILES notation for [3-(4-nitrophenoxy)phenyl]methyl 2-anilinobenzoate?
The canonical SMILES for [3-(4-nitrophenoxy)phenyl]methyl 2-anilinobenzoate is O=C(OCc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)c1ccccc1Nc1ccccc1.
What is the InChIKey of [3-(4-nitrophenoxy)phenyl]methyl 2-anilinobenzoate?
The InChIKey is VVFFXJXHHOSDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O5/c29-26(24-11-4-5-12-25(24)27-20-8-2-1-3-9-20)32-18-19-7-6-10-23(17-19)33-22-15-13-21(14-16-22)28(30)31/h1-17,27H,18H2.
What are the key properties of [3-(4-nitrophenoxy)phenyl]methyl 2-anilinobenzoate?
[3-(4-nitrophenoxy)phenyl]methyl 2-anilinobenzoate has a molecular weight of 440.46 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrophenoxy)phenyl]methyl 2-anilinobenzoate is sourced from PubChem (CID 126187083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).