4-(4-aminophenoxy)benzene-1,2-diol;3,4-dihydroxybenzoic acid

C19H17NO7 — CID 69010331

IUPAC4-(4-aminophenoxy)benzene-1,2-diol;3,4-dihydroxybenzoic acid
SMILESNc1ccc(Oc2ccc(O)c(O)c2)cc1.O=C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H11NO3.C7H6O4/c13-8-1-3-9(4-2-8)16-10-5-6-11(14)12(15)7-10;8-5-2-1-4(7(10)11)3-6(5)9/h1-7,14-15H,13H2;1-3,8-9H,(H,10,11)
InChIKeyBNTWJJBHTZWSHO-UHFFFAOYSA-N
MW371.35 g/mol
LogP3.27
Rot. Bonds3

About 4-(4-aminophenoxy)benzene-1,2-diol;3,4-dihydroxybenzoic acid

4-(4-aminophenoxy)benzene-1,2-diol;3,4-dihydroxybenzoic acid (PubChem CID 69010331) has the molecular formula C19H17NO7 and a molecular weight of 371.35 g/mol. Its IUPAC name is 4-(4-aminophenoxy)benzene-1,2-diol;3,4-dihydroxybenzoic acid.

Molecular Properties

Compound Name4-(4-aminophenoxy)benzene-1,2-diol;3,4-dihydroxybenzoic acid
PubChem CID69010331
Molecular FormulaC19H17NO7
Molecular Weight371.35 g/mol
Exact Mass371.10
IUPAC Name4-(4-aminophenoxy)benzene-1,2-diol;3,4-dihydroxybenzoic acid
SMILESNc1ccc(Oc2ccc(O)c(O)c2)cc1.O=C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H11NO3.C7H6O4/c13-8-1-3-9(4-2-8)16-10-5-6-11(14)12(15)7-10;8-5-2-1-4(7(10)11)3-6(5)9/h1-7,14-15H,13H2;1-3,8-9H,(H,10,11)
InChIKeyBNTWJJBHTZWSHO-UHFFFAOYSA-N
XLogP3.27
TPSA153.47 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.35
LogP ≤ 53.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

benzene;3,4-dihydroxybenzoic acid
CID 175073097
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402
5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-hydroxyphenyl]benzoic acid
CID 175703106
4-(4-aminophenoxy)-2-tert-butylphenol
CID 59364702
benzene-1,4-diamine;naphthalene-2,6-dicarboxylic acid
CID 175159598
[4-[4-(4-aminophenoxy)phenoxy]phenyl]-(4-aminophenyl)methanone
CID 58298849
benzene-1,3-diamine;4-(4-carboxyphenoxy)benzoic acid
CID 67851830
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
4-[4-(4-aminophenoxy)-2-fluorophenyl]benzoic acid
CID 142325651
3,5-bis(4-amino-3-hydroxyphenoxy)benzoic acid;hydrochloride
CID 141051377
5-(4-aminophenoxy)-2-chlorophenol
CID 129011714
3-amino-5-[4-(3-amino-5-carboxyphenoxy)phenoxy]benzoic acid
CID 139816364

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenoxy)benzene-1,2-diol;3,4-dihydroxybenzoic acid?
The IUPAC name of 4-(4-aminophenoxy)benzene-1,2-diol;3,4-dihydroxybenzoic acid (CID 69010331) is 4-(4-aminophenoxy)benzene-1,2-diol;3,4-dihydroxybenzoic acid.
What is the SMILES notation for 4-(4-aminophenoxy)benzene-1,2-diol;3,4-dihydroxybenzoic acid?
The canonical SMILES for 4-(4-aminophenoxy)benzene-1,2-diol;3,4-dihydroxybenzoic acid is Nc1ccc(Oc2ccc(O)c(O)c2)cc1.O=C(O)c1ccc(O)c(O)c1.
What is the InChIKey of 4-(4-aminophenoxy)benzene-1,2-diol;3,4-dihydroxybenzoic acid?
The InChIKey is BNTWJJBHTZWSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3.C7H6O4/c13-8-1-3-9(4-2-8)16-10-5-6-11(14)12(15)7-10;8-5-2-1-4(7(10)11)3-6(5)9/h1-7,14-15H,13H2;1-3,8-9H,(H,10,11).
What are the key properties of 4-(4-aminophenoxy)benzene-1,2-diol;3,4-dihydroxybenzoic acid?
4-(4-aminophenoxy)benzene-1,2-diol;3,4-dihydroxybenzoic acid has a molecular weight of 371.35 g/mol, XLogP of 3.27, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenoxy)benzene-1,2-diol;3,4-dihydroxybenzoic acid is sourced from PubChem (CID 69010331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).