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

C18H13NO5 — CID 135418395

IUPAC2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid
SMILESO=C(O)c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O
InChIInChI=1S/C18H13NO5/c20-14-8-2-10(9-15(14)21)1-5-12-6-3-11-4-7-13(18(23)24)17(22)16(11)19-12/h1-9,20-22H,(H,23,24)/b5-1+
InChIKeyXQDVWYSATRRSMJ-ORCRQEGFSA-N
MW323.30 g/mol
LogP3.22
Rot. Bonds3

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

2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid (PubChem CID 135418395) has the molecular formula C18H13NO5 and a molecular weight of 323.30 g/mol. Its IUPAC name is 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid
PubChem CID135418395
Molecular FormulaC18H13NO5
Molecular Weight323.30 g/mol
Exact Mass323.08
IUPAC Name2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid
SMILESO=C(O)c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O
InChIInChI=1S/C18H13NO5/c20-14-8-2-10(9-15(14)21)1-5-12-6-3-11-4-7-13(18(23)24)17(22)16(11)19-12/h1-9,20-22H,(H,23,24)/b5-1+
InChIKeyXQDVWYSATRRSMJ-ORCRQEGFSA-N
XLogP3.22
TPSA110.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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]-8-hydroxyquinoline-7-carboxylic acid?
The IUPAC name of 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid (CID 135418395) is 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid is O=C(O)c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O.
What is the InChIKey of 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid?
The InChIKey is XQDVWYSATRRSMJ-ORCRQEGFSA-N. The full InChI is InChI=1S/C18H13NO5/c20-14-8-2-10(9-15(14)21)1-5-12-6-3-11-4-7-13(18(23)24)17(22)16(11)19-12/h1-9,20-22H,(H,23,24)/b5-1+.
What are the key properties of 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid?
2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid has a molecular weight of 323.30 g/mol, XLogP of 3.22, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid is sourced from PubChem (CID 135418395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).