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

C16H17NO5 — CID 10357604

IUPACethyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
SMILESCCOC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIInChI=1S/C16H17NO5/c1-2-22-16(21)13-8-11(3-5-15(13)20)17-9-10-7-12(18)4-6-14(10)19/h3-8,17-20H,2,9H2,1H3
InChIKeyDAXUVEJLUCSOEI-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.59
Rot. Bonds5

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

ethyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate (PubChem CID 10357604) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is ethyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
PubChem CID10357604
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Nameethyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
SMILESCCOC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIInChI=1S/C16H17NO5/c1-2-22-16(21)13-8-11(3-5-15(13)20)17-9-10-7-12(18)4-6-14(10)19/h3-8,17-20H,2,9H2,1H3
InChIKeyDAXUVEJLUCSOEI-UHFFFAOYSA-N
XLogP2.59
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.59
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate?
The IUPAC name of ethyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate (CID 10357604) is ethyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate.
What is the SMILES notation for ethyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate?
The canonical SMILES for ethyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate is CCOC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O.
What is the InChIKey of ethyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate?
The InChIKey is DAXUVEJLUCSOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-2-22-16(21)13-8-11(3-5-15(13)20)17-9-10-7-12(18)4-6-14(10)19/h3-8,17-20H,2,9H2,1H3.
What are the key properties of ethyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate?
ethyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate has a molecular weight of 303.31 g/mol, XLogP of 2.59, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate is sourced from PubChem (CID 10357604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).