2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]quinoline-6-carboxylic acid

C18H13NO4 — CID 135432892

IUPAC2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]quinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(/C=C/c3ccc(O)c(O)c3)ccc2c1
InChIInChI=1S/C18H13NO4/c20-16-8-2-11(9-17(16)21)1-5-14-6-3-12-10-13(18(22)23)4-7-15(12)19-14/h1-10,20-21H,(H,22,23)/b5-1+
InChIKeySGCGDTZRELNLOP-ORCRQEGFSA-N
MW307.31 g/mol
LogP3.51
Rot. Bonds3

About 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]quinoline-6-carboxylic acid

2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]quinoline-6-carboxylic acid (PubChem CID 135432892) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]quinoline-6-carboxylic acid
PubChem CID135432892
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]quinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(/C=C/c3ccc(O)c(O)c3)ccc2c1
InChIInChI=1S/C18H13NO4/c20-16-8-2-11(9-17(16)21)1-5-14-6-3-12-10-13(18(22)23)4-7-15(12)19-14/h1-10,20-21H,(H,22,23)/b5-1+
InChIKeySGCGDTZRELNLOP-ORCRQEGFSA-N
XLogP3.51
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-dihydroxyphenyl)ethenyl]quinoline-6-carboxylic acid?
The IUPAC name of 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]quinoline-6-carboxylic acid (CID 135432892) is 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]quinoline-6-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]quinoline-6-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]quinoline-6-carboxylic acid is O=C(O)c1ccc2nc(/C=C/c3ccc(O)c(O)c3)ccc2c1.
What is the InChIKey of 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]quinoline-6-carboxylic acid?
The InChIKey is SGCGDTZRELNLOP-ORCRQEGFSA-N. The full InChI is InChI=1S/C18H13NO4/c20-16-8-2-11(9-17(16)21)1-5-14-6-3-12-10-13(18(22)23)4-7-15(12)19-14/h1-10,20-21H,(H,22,23)/b5-1+.
What are the key properties of 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]quinoline-6-carboxylic acid?
2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]quinoline-6-carboxylic acid has a molecular weight of 307.31 g/mol, XLogP of 3.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]quinoline-6-carboxylic acid is sourced from PubChem (CID 135432892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).