4-[4-(4-aminophenoxy)carbonylbenzoyl]oxybenzoic acid

C21H15NO6 — CID 163886316

IUPAC4-[4-(4-aminophenoxy)carbonylbenzoyl]oxybenzoic acid
SMILESNc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C21H15NO6/c22-16-7-11-18(12-8-16)28-21(26)15-3-1-14(2-4-15)20(25)27-17-9-5-13(6-10-17)19(23)24/h1-12H,22H2,(H,23,24)
InChIKeyPXPVLOFNVJIZBP-UHFFFAOYSA-N
MW377.35 g/mol
LogP3.41
Rot. Bonds5

About 4-[4-(4-aminophenoxy)carbonylbenzoyl]oxybenzoic acid

4-[4-(4-aminophenoxy)carbonylbenzoyl]oxybenzoic acid (PubChem CID 163886316) has the molecular formula C21H15NO6 and a molecular weight of 377.35 g/mol. Its IUPAC name is 4-[4-(4-aminophenoxy)carbonylbenzoyl]oxybenzoic acid.

Molecular Properties

Compound Name4-[4-(4-aminophenoxy)carbonylbenzoyl]oxybenzoic acid
PubChem CID163886316
Molecular FormulaC21H15NO6
Molecular Weight377.35 g/mol
Exact Mass377.09
IUPAC Name4-[4-(4-aminophenoxy)carbonylbenzoyl]oxybenzoic acid
SMILESNc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C21H15NO6/c22-16-7-11-18(12-8-16)28-21(26)15-3-1-14(2-4-15)20(25)27-17-9-5-13(6-10-17)19(23)24/h1-12H,22H2,(H,23,24)
InChIKeyPXPVLOFNVJIZBP-UHFFFAOYSA-N
XLogP3.41
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

phenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 68524918
[4-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate;4-(4-aminophenoxy)aniline;4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline
CID 167612006
[4-[1-(4-aminophenyl)ethenoxy]phenyl] 4-aminobenzoate
CID 158295997
4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 130452470
4-(4-fluorobenzoyl)oxybenzoic acid
CID 54854967
(4-aminophenyl) 4-(4-hydroxyphenyl)benzoate
CID 54018499
(4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 59193574
[4-(4-aminobenzoyl)oxyphenyl]methyl 4-aminobenzoate
CID 154692007
[4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate
CID 101015731
[4-[5-[4-(4-aminobenzoyl)oxyphenoxy]pentoxy]phenyl] 4-aminobenzoate
CID 144631711
4-aminobenzoic acid;hydrofluoride
CID 159690577
3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid
CID 126495558

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-aminophenoxy)carbonylbenzoyl]oxybenzoic acid?
The IUPAC name of 4-[4-(4-aminophenoxy)carbonylbenzoyl]oxybenzoic acid (CID 163886316) is 4-[4-(4-aminophenoxy)carbonylbenzoyl]oxybenzoic acid.
What is the SMILES notation for 4-[4-(4-aminophenoxy)carbonylbenzoyl]oxybenzoic acid?
The canonical SMILES for 4-[4-(4-aminophenoxy)carbonylbenzoyl]oxybenzoic acid is Nc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(C(=O)O)cc3)cc2)cc1.
What is the InChIKey of 4-[4-(4-aminophenoxy)carbonylbenzoyl]oxybenzoic acid?
The InChIKey is PXPVLOFNVJIZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO6/c22-16-7-11-18(12-8-16)28-21(26)15-3-1-14(2-4-15)20(25)27-17-9-5-13(6-10-17)19(23)24/h1-12H,22H2,(H,23,24).
What are the key properties of 4-[4-(4-aminophenoxy)carbonylbenzoyl]oxybenzoic acid?
4-[4-(4-aminophenoxy)carbonylbenzoyl]oxybenzoic acid has a molecular weight of 377.35 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-aminophenoxy)carbonylbenzoyl]oxybenzoic acid is sourced from PubChem (CID 163886316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).