3,5-bis(4-amino-3-hydroxyphenoxy)benzoic acid;hydrochloride

C19H17ClN2O6 — CID 141051377

IUPAC3,5-bis(4-amino-3-hydroxyphenoxy)benzoic acid;hydrochloride
SMILESCl.Nc1ccc(Oc2cc(Oc3ccc(N)c(O)c3)cc(C(=O)O)c2)cc1O
InChIInChI=1S/C19H16N2O6.ClH/c20-15-3-1-11(8-17(15)22)26-13-5-10(19(24)25)6-14(7-13)27-12-2-4-16(21)18(23)9-12;/h1-9,22-23H,20-21H2,(H,24,25);1H
InChIKeyFMZRRCRKBUCJDH-UHFFFAOYSA-N
MW404.81 g/mol
LogP3.97
Rot. Bonds5

About 3,5-bis(4-amino-3-hydroxyphenoxy)benzoic acid;hydrochloride

3,5-bis(4-amino-3-hydroxyphenoxy)benzoic acid;hydrochloride (PubChem CID 141051377) has the molecular formula C19H17ClN2O6 and a molecular weight of 404.81 g/mol. Its IUPAC name is 3,5-bis(4-amino-3-hydroxyphenoxy)benzoic acid;hydrochloride.

Molecular Properties

Compound Name3,5-bis(4-amino-3-hydroxyphenoxy)benzoic acid;hydrochloride
PubChem CID141051377
Molecular FormulaC19H17ClN2O6
Molecular Weight404.81 g/mol
Exact Mass404.08
IUPAC Name3,5-bis(4-amino-3-hydroxyphenoxy)benzoic acid;hydrochloride
SMILESCl.Nc1ccc(Oc2cc(Oc3ccc(N)c(O)c3)cc(C(=O)O)c2)cc1O
InChIInChI=1S/C19H16N2O6.ClH/c20-15-3-1-11(8-17(15)22)26-13-5-10(19(24)25)6-14(7-13)27-12-2-4-16(21)18(23)9-12;/h1-9,22-23H,20-21H2,(H,24,25);1H
InChIKeyFMZRRCRKBUCJDH-UHFFFAOYSA-N
XLogP3.97
TPSA148.26 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 53.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-amino-3-hydroxyphenoxy)benzoic acid;hydrochloride?
The IUPAC name of 3,5-bis(4-amino-3-hydroxyphenoxy)benzoic acid;hydrochloride (CID 141051377) is 3,5-bis(4-amino-3-hydroxyphenoxy)benzoic acid;hydrochloride.
What is the SMILES notation for 3,5-bis(4-amino-3-hydroxyphenoxy)benzoic acid;hydrochloride?
The canonical SMILES for 3,5-bis(4-amino-3-hydroxyphenoxy)benzoic acid;hydrochloride is Cl.Nc1ccc(Oc2cc(Oc3ccc(N)c(O)c3)cc(C(=O)O)c2)cc1O.
What is the InChIKey of 3,5-bis(4-amino-3-hydroxyphenoxy)benzoic acid;hydrochloride?
The InChIKey is FMZRRCRKBUCJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6.ClH/c20-15-3-1-11(8-17(15)22)26-13-5-10(19(24)25)6-14(7-13)27-12-2-4-16(21)18(23)9-12;/h1-9,22-23H,20-21H2,(H,24,25);1H.
What are the key properties of 3,5-bis(4-amino-3-hydroxyphenoxy)benzoic acid;hydrochloride?
3,5-bis(4-amino-3-hydroxyphenoxy)benzoic acid;hydrochloride has a molecular weight of 404.81 g/mol, XLogP of 3.97, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-amino-3-hydroxyphenoxy)benzoic acid;hydrochloride is sourced from PubChem (CID 141051377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).