3,5-bis(4-aminophenoxy)benzoic acid

C19H16N2O4 — CID 11175081

IUPAC3,5-bis(4-aminophenoxy)benzoic acid
SMILESNc1ccc(Oc2cc(Oc3ccc(N)cc3)cc(C(=O)O)c2)cc1
InChIInChI=1S/C19H16N2O4/c20-13-1-5-15(6-2-13)24-17-9-12(19(22)23)10-18(11-17)25-16-7-3-14(21)4-8-16/h1-11H,20-21H2,(H,22,23)
InChIKeyKPKOSOUTWDOOIW-UHFFFAOYSA-N
MW336.35 g/mol
LogP4.13
Rot. Bonds5

About 3,5-bis(4-aminophenoxy)benzoic acid

3,5-bis(4-aminophenoxy)benzoic acid (PubChem CID 11175081) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 3,5-bis(4-aminophenoxy)benzoic acid.

Molecular Properties

Compound Name3,5-bis(4-aminophenoxy)benzoic acid
PubChem CID11175081
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name3,5-bis(4-aminophenoxy)benzoic acid
SMILESNc1ccc(Oc2cc(Oc3ccc(N)cc3)cc(C(=O)O)c2)cc1
InChIInChI=1S/C19H16N2O4/c20-13-1-5-15(6-2-13)24-17-9-12(19(22)23)10-18(11-17)25-16-7-3-14(21)4-8-16/h1-11H,20-21H2,(H,22,23)
InChIKeyKPKOSOUTWDOOIW-UHFFFAOYSA-N
XLogP4.13
TPSA107.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-aminophenoxy)benzoic acid?
The IUPAC name of 3,5-bis(4-aminophenoxy)benzoic acid (CID 11175081) is 3,5-bis(4-aminophenoxy)benzoic acid.
What is the SMILES notation for 3,5-bis(4-aminophenoxy)benzoic acid?
The canonical SMILES for 3,5-bis(4-aminophenoxy)benzoic acid is Nc1ccc(Oc2cc(Oc3ccc(N)cc3)cc(C(=O)O)c2)cc1.
What is the InChIKey of 3,5-bis(4-aminophenoxy)benzoic acid?
The InChIKey is KPKOSOUTWDOOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c20-13-1-5-15(6-2-13)24-17-9-12(19(22)23)10-18(11-17)25-16-7-3-14(21)4-8-16/h1-11H,20-21H2,(H,22,23).
What are the key properties of 3,5-bis(4-aminophenoxy)benzoic acid?
3,5-bis(4-aminophenoxy)benzoic acid has a molecular weight of 336.35 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-aminophenoxy)benzoic acid is sourced from PubChem (CID 11175081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).