(3-hydroxyphenyl) 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate

C20H17NO6 — CID 10044469

IUPAC(3-hydroxyphenyl) 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
SMILESO=C(Oc1cccc(O)c1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIInChI=1S/C20H17NO6/c22-14-2-1-3-16(10-14)27-20(26)17-9-13(4-6-19(17)25)21-11-12-8-15(23)5-7-18(12)24/h1-10,21-25H,11H2
InChIKeyNBSOGEPSWSTCKZ-UHFFFAOYSA-N
MW367.36 g/mol
LogP3.34
Rot. Bonds5

About (3-hydroxyphenyl) 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate

(3-hydroxyphenyl) 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate (PubChem CID 10044469) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is (3-hydroxyphenyl) 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate.

Molecular Properties

Compound Name(3-hydroxyphenyl) 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
PubChem CID10044469
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name(3-hydroxyphenyl) 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
SMILESO=C(Oc1cccc(O)c1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIInChI=1S/C20H17NO6/c22-14-2-1-3-16(10-14)27-20(26)17-9-13(4-6-19(17)25)21-11-12-8-15(23)5-7-18(12)24/h1-10,21-25H,11H2
InChIKeyNBSOGEPSWSTCKZ-UHFFFAOYSA-N
XLogP3.34
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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Related Compounds

Lavendustin C
CID 3896
Lavendustin A
CID 3894
2-hydroxy-5-[N-[(2,5-dihydroxyphenyl)methyl] amino]-benzoic acid 3-phenylpropyl ester
CID 9821918
5-(2,5-Dihydroxy-benzylamino)-2-hydroxy-benzoic acid methyl ester
CID 10085557
Ethyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
CID 10357604
(4-Propan-2-ylphenyl)methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
CID 10476486
N-[4-(4-hydroxyphenoxy)-3-methylphenyl]-3-methoxybenzamide
CID 60165333
2-Acetoxy-5-(2-4-(trifluoromethyl)phenethylamino)benzoic acid
CID 23650190
3-[(6-Methoxy-2-oxo-2H-chromene-3-carbonyl)-amino]-benzoic acid
CID 751740
Tert-butyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
CID 10019589
Phenyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
CID 10020830
2,4,4-Trimethylpentyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
CID 10045755

Frequently Asked Questions

What is the IUPAC name of (3-hydroxyphenyl) 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate?
The IUPAC name of (3-hydroxyphenyl) 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate (CID 10044469) is (3-hydroxyphenyl) 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate.
What is the SMILES notation for (3-hydroxyphenyl) 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate?
The canonical SMILES for (3-hydroxyphenyl) 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate is O=C(Oc1cccc(O)c1)c1cc(NCc2cc(O)ccc2O)ccc1O.
What is the InChIKey of (3-hydroxyphenyl) 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate?
The InChIKey is NBSOGEPSWSTCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6/c22-14-2-1-3-16(10-14)27-20(26)17-9-13(4-6-19(17)25)21-11-12-8-15(23)5-7-18(12)24/h1-10,21-25H,11H2.
What are the key properties of (3-hydroxyphenyl) 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate?
(3-hydroxyphenyl) 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate has a molecular weight of 367.36 g/mol, XLogP of 3.34, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyphenyl) 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate is sourced from PubChem (CID 10044469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).