2-[(E)-2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid

C19H15NO6 — CID 5275788

IUPAC2-[(E)-2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid
SMILESCOc1cc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)cc(O)c1O
InChIInChI=1S/C19H15NO6/c1-26-15-9-10(8-14(21)18(15)23)2-5-12-6-3-11-4-7-13(19(24)25)17(22)16(11)20-12/h2-9,21-23H,1H3,(H,24,25)/b5-2+
InChIKeyCLMLBXMNTZEJCB-GORDUTHDSA-N
MW353.33 g/mol
LogP3.23
Rot. Bonds4

About 2-[(E)-2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid

2-[(E)-2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid (PubChem CID 5275788) has the molecular formula C19H15NO6 and a molecular weight of 353.33 g/mol. Its IUPAC name is 2-[(E)-2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid
PubChem CID5275788
Molecular FormulaC19H15NO6
Molecular Weight353.33 g/mol
Exact Mass353.09
IUPAC Name2-[(E)-2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid
SMILESCOc1cc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)cc(O)c1O
InChIInChI=1S/C19H15NO6/c1-26-15-9-10(8-14(21)18(15)23)2-5-12-6-3-11-4-7-13(19(24)25)17(22)16(11)20-12/h2-9,21-23H,1H3,(H,24,25)/b5-2+
InChIKeyCLMLBXMNTZEJCB-GORDUTHDSA-N
XLogP3.23
TPSA120.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid?
The IUPAC name of 2-[(E)-2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid (CID 5275788) is 2-[(E)-2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid is COc1cc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)cc(O)c1O.
What is the InChIKey of 2-[(E)-2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid?
The InChIKey is CLMLBXMNTZEJCB-GORDUTHDSA-N. The full InChI is InChI=1S/C19H15NO6/c1-26-15-9-10(8-14(21)18(15)23)2-5-12-6-3-11-4-7-13(19(24)25)17(22)16(11)20-12/h2-9,21-23H,1H3,(H,24,25)/b5-2+.
What are the key properties of 2-[(E)-2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid?
2-[(E)-2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid has a molecular weight of 353.33 g/mol, XLogP of 3.23, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid is sourced from PubChem (CID 5275788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).