phenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate

C26H19NO4 — CID 68524918

IUPACphenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
SMILESNc1ccc(OC(=O)c2ccc(-c3ccc(C(=O)Oc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C26H19NO4/c27-22-14-16-24(17-15-22)31-26(29)21-12-8-19(9-13-21)18-6-10-20(11-7-18)25(28)30-23-4-2-1-3-5-23/h1-17H,27H2
InChIKeyRZBACTHRRHJDGC-UHFFFAOYSA-N
MW409.44 g/mol
LogP5.37
Rot. Bonds5

About phenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate

phenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate (PubChem CID 68524918) has the molecular formula C26H19NO4 and a molecular weight of 409.44 g/mol. Its IUPAC name is phenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate.

Molecular Properties

Compound Namephenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
PubChem CID68524918
Molecular FormulaC26H19NO4
Molecular Weight409.44 g/mol
Exact Mass409.13
IUPAC Namephenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
SMILESNc1ccc(OC(=O)c2ccc(-c3ccc(C(=O)Oc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C26H19NO4/c27-22-14-16-24(17-15-22)31-26(29)21-12-8-19(9-13-21)18-6-10-20(11-7-18)25(28)30-23-4-2-1-3-5-23/h1-17H,27H2
InChIKeyRZBACTHRRHJDGC-UHFFFAOYSA-N
XLogP5.37
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.44
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate;4-(4-aminophenoxy)aniline;4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline
CID 167612006
(4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 59193574
(4-aminophenyl) 4-(4-hydroxyphenyl)benzoate
CID 54018499
4-[4-(4-aminophenoxy)carbonylbenzoyl]oxybenzoic acid
CID 163886316
(4-aminophenyl) 4-[4-(2-chlorophenoxy)carbonylphenyl]benzoate
CID 68529693
[3-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate
CID 6612290
phenyl 3,4-diaminobenzoate
CID 22184045
(4-phenylmethoxycarbonylphenyl) 4-phenylbenzoate
CID 19181931
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
[4-[1-(4-aminophenyl)ethenoxy]phenyl] 4-aminobenzoate
CID 158295997
(4-phenylphenyl) 4-(trifluoromethoxy)benzoate
CID 7926515
1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate
CID 154278572

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate?
The IUPAC name of phenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate (CID 68524918) is phenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate.
What is the SMILES notation for phenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate?
The canonical SMILES for phenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate is Nc1ccc(OC(=O)c2ccc(-c3ccc(C(=O)Oc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of phenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate?
The InChIKey is RZBACTHRRHJDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO4/c27-22-14-16-24(17-15-22)31-26(29)21-12-8-19(9-13-21)18-6-10-20(11-7-18)25(28)30-23-4-2-1-3-5-23/h1-17H,27H2.
What are the key properties of phenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate?
phenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate has a molecular weight of 409.44 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate is sourced from PubChem (CID 68524918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).