phenyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate

C20H17NO5 — CID 10020830

IUPACphenyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
SMILESO=C(Oc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIInChI=1S/C20H17NO5/c22-15-7-9-18(23)13(10-15)12-21-14-6-8-19(24)17(11-14)20(25)26-16-4-2-1-3-5-16/h1-11,21-24H,12H2
InChIKeyDZGFZWXTFNJNOJ-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.63
Rot. Bonds5

About phenyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate

phenyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate (PubChem CID 10020830) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is phenyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate.

Molecular Properties

Compound Namephenyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
PubChem CID10020830
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Namephenyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
SMILESO=C(Oc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIInChI=1S/C20H17NO5/c22-15-7-9-18(23)13(10-15)12-21-14-6-8-19(24)17(11-14)20(25)26-16-4-2-1-3-5-16/h1-11,21-24H,12H2
InChIKeyDZGFZWXTFNJNOJ-UHFFFAOYSA-N
XLogP3.63
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate?
The IUPAC name of phenyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate (CID 10020830) is phenyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate.
What is the SMILES notation for phenyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate?
The canonical SMILES for phenyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate is O=C(Oc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O.
What is the InChIKey of phenyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate?
The InChIKey is DZGFZWXTFNJNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c22-15-7-9-18(23)13(10-15)12-21-14-6-8-19(24)17(11-14)20(25)26-16-4-2-1-3-5-16/h1-11,21-24H,12H2.
What are the key properties of phenyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate?
phenyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate has a molecular weight of 351.36 g/mol, XLogP of 3.63, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate is sourced from PubChem (CID 10020830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).