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

C20H15NO8 — CID 136612305

IUPAC2-[2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-5,7-dicarboxylic acid
SMILESCOc1cc(C=Cc2ccc3c(C(=O)O)cc(C(=O)O)c(O)c3n2)cc(O)c1O
InChIInChI=1S/C20H15NO8/c1-29-15-7-9(6-14(22)18(15)24)2-3-10-4-5-11-12(19(25)26)8-13(20(27)28)17(23)16(11)21-10/h2-8,22-24H,1H3,(H,25,26)(H,27,28)
InChIKeyJQFJAHFUUQQPMR-UHFFFAOYSA-N
MW397.34 g/mol
LogP2.93
Rot. Bonds5

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

2-[2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-5,7-dicarboxylic acid (PubChem CID 136612305) has the molecular formula C20H15NO8 and a molecular weight of 397.34 g/mol. Its IUPAC name is 2-[2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-5,7-dicarboxylic acid.

Molecular Properties

Compound Name2-[2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-5,7-dicarboxylic acid
PubChem CID136612305
Molecular FormulaC20H15NO8
Molecular Weight397.34 g/mol
Exact Mass397.08
IUPAC Name2-[2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-5,7-dicarboxylic acid
SMILESCOc1cc(C=Cc2ccc3c(C(=O)O)cc(C(=O)O)c(O)c3n2)cc(O)c1O
InChIInChI=1S/C20H15NO8/c1-29-15-7-9(6-14(22)18(15)24)2-3-10-4-5-11-12(19(25)26)8-13(20(27)28)17(23)16(11)21-10/h2-8,22-24H,1H3,(H,25,26)(H,27,28)
InChIKeyJQFJAHFUUQQPMR-UHFFFAOYSA-N
XLogP2.93
TPSA157.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-methoxy-5-[(E)-prop-1-enyl]benzoic acid
CID 84819506
2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-5,7-dichloroquinolin-8-ol
CID 135557835
2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid
CID 135593934
2-[(E)-2-(3,4-dihydroxy-5-nitrophenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid
CID 135867554
4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 71361751
2-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid
CID 4779971
2-iodo-6-methoxy-4-[(E)-2-(5-nitroquinolin-2-yl)ethenyl]phenol
CID 135557857
(1E,6E)-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 10200979
5,7-dichloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-8-ol
CID 6187033
2-[(E)-2-(6-methoxy-3-pyridinyl)ethenyl]-5,7-dimethylquinolin-8-ol
CID 118341280
4-[2-(5,7-dichloro-8-hydroxyquinolin-2-yl)ethenyl]benzoic acid
CID 3314466
2,6-dimethoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenol
CID 101267278

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-5,7-dicarboxylic acid?
The IUPAC name of 2-[2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-5,7-dicarboxylic acid (CID 136612305) is 2-[2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-5,7-dicarboxylic acid.
What is the SMILES notation for 2-[2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-5,7-dicarboxylic acid?
The canonical SMILES for 2-[2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-5,7-dicarboxylic acid is COc1cc(C=Cc2ccc3c(C(=O)O)cc(C(=O)O)c(O)c3n2)cc(O)c1O.
What is the InChIKey of 2-[2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-5,7-dicarboxylic acid?
The InChIKey is JQFJAHFUUQQPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO8/c1-29-15-7-9(6-14(22)18(15)24)2-3-10-4-5-11-12(19(25)26)8-13(20(27)28)17(23)16(11)21-10/h2-8,22-24H,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-[2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-5,7-dicarboxylic acid?
2-[2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-5,7-dicarboxylic acid has a molecular weight of 397.34 g/mol, XLogP of 2.93, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-5,7-dicarboxylic acid is sourced from PubChem (CID 136612305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).