[4-[1-(4-aminophenyl)ethenoxy]phenyl] 4-aminobenzoate

C21H18N2O3 — CID 158295997

IUPAC[4-[1-(4-aminophenyl)ethenoxy]phenyl] 4-aminobenzoate
SMILESC=C(Oc1ccc(OC(=O)c2ccc(N)cc2)cc1)c1ccc(N)cc1
InChIInChI=1S/C21H18N2O3/c1-14(15-2-6-17(22)7-3-15)25-19-10-12-20(13-11-19)26-21(24)16-4-8-18(23)9-5-16/h2-13H,1,22-23H2
InChIKeyGLXKJMSTCYISRP-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.12
Rot. Bonds5

About [4-[1-(4-aminophenyl)ethenoxy]phenyl] 4-aminobenzoate

[4-[1-(4-aminophenyl)ethenoxy]phenyl] 4-aminobenzoate (PubChem CID 158295997) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is [4-[1-(4-aminophenyl)ethenoxy]phenyl] 4-aminobenzoate.

Molecular Properties

Compound Name[4-[1-(4-aminophenyl)ethenoxy]phenyl] 4-aminobenzoate
PubChem CID158295997
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name[4-[1-(4-aminophenyl)ethenoxy]phenyl] 4-aminobenzoate
SMILESC=C(Oc1ccc(OC(=O)c2ccc(N)cc2)cc1)c1ccc(N)cc1
InChIInChI=1S/C21H18N2O3/c1-14(15-2-6-17(22)7-3-15)25-19-10-12-20(13-11-19)26-21(24)16-4-8-18(23)9-5-16/h2-13H,1,22-23H2
InChIKeyGLXKJMSTCYISRP-UHFFFAOYSA-N
XLogP4.12
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-aminophenoxy)carbonylbenzoyl]oxybenzoic acid
CID 163886316
[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
phenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 68524918
(4-aminophenyl) 4-(4-hydroxyphenyl)benzoate
CID 54018499
[4-(4-aminobenzoyl)oxyphenyl]methyl 4-aminobenzoate
CID 154692007
[4-[5-[4-(4-aminobenzoyl)oxyphenoxy]pentoxy]phenyl] 4-aminobenzoate
CID 144631711
[4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate
CID 101015731
[3-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate
CID 6612290
(4-butoxyphenyl) 4-aminobenzoate
CID 142944256
3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid
CID 126495558
(4-amino-3-chlorophenyl) 4-aminobenzoate
CID 23318660

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-aminophenyl)ethenoxy]phenyl] 4-aminobenzoate?
The IUPAC name of [4-[1-(4-aminophenyl)ethenoxy]phenyl] 4-aminobenzoate (CID 158295997) is [4-[1-(4-aminophenyl)ethenoxy]phenyl] 4-aminobenzoate.
What is the SMILES notation for [4-[1-(4-aminophenyl)ethenoxy]phenyl] 4-aminobenzoate?
The canonical SMILES for [4-[1-(4-aminophenyl)ethenoxy]phenyl] 4-aminobenzoate is C=C(Oc1ccc(OC(=O)c2ccc(N)cc2)cc1)c1ccc(N)cc1.
What is the InChIKey of [4-[1-(4-aminophenyl)ethenoxy]phenyl] 4-aminobenzoate?
The InChIKey is GLXKJMSTCYISRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-14(15-2-6-17(22)7-3-15)25-19-10-12-20(13-11-19)26-21(24)16-4-8-18(23)9-5-16/h2-13H,1,22-23H2.
What are the key properties of [4-[1-(4-aminophenyl)ethenoxy]phenyl] 4-aminobenzoate?
[4-[1-(4-aminophenyl)ethenoxy]phenyl] 4-aminobenzoate has a molecular weight of 346.39 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-aminophenyl)ethenoxy]phenyl] 4-aminobenzoate is sourced from PubChem (CID 158295997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).