2-[(E)-2-(3-carboxy-4-hydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid

C19H13NO6 — CID 135494325

IUPAC2-[(E)-2-(3-carboxy-4-hydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid
SMILESO=C(O)c1cc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)ccc1O
InChIInChI=1S/C19H13NO6/c21-15-8-2-10(9-14(15)19(25)26)1-5-12-6-3-11-4-7-13(18(23)24)17(22)16(11)20-12/h1-9,21-22H,(H,23,24)(H,25,26)/b5-1+
InChIKeyPGXQQFHHGWTJAA-ORCRQEGFSA-N
MW351.31 g/mol
LogP3.21
Rot. Bonds4

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

2-[(E)-2-(3-carboxy-4-hydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid (PubChem CID 135494325) has the molecular formula C19H13NO6 and a molecular weight of 351.31 g/mol. Its IUPAC name is 2-[(E)-2-(3-carboxy-4-hydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(3-carboxy-4-hydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid
PubChem CID135494325
Molecular FormulaC19H13NO6
Molecular Weight351.31 g/mol
Exact Mass351.07
IUPAC Name2-[(E)-2-(3-carboxy-4-hydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid
SMILESO=C(O)c1cc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)ccc1O
InChIInChI=1S/C19H13NO6/c21-15-8-2-10(9-14(15)19(25)26)1-5-12-6-3-11-4-7-13(18(23)24)17(22)16(11)20-12/h1-9,21-22H,(H,23,24)(H,25,26)/b5-1+
InChIKeyPGXQQFHHGWTJAA-ORCRQEGFSA-N
XLogP3.21
TPSA127.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-carboxy-4-hydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid?
The IUPAC name of 2-[(E)-2-(3-carboxy-4-hydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid (CID 135494325) is 2-[(E)-2-(3-carboxy-4-hydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(3-carboxy-4-hydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(3-carboxy-4-hydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid is O=C(O)c1cc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)ccc1O.
What is the InChIKey of 2-[(E)-2-(3-carboxy-4-hydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid?
The InChIKey is PGXQQFHHGWTJAA-ORCRQEGFSA-N. The full InChI is InChI=1S/C19H13NO6/c21-15-8-2-10(9-14(15)19(25)26)1-5-12-6-3-11-4-7-13(18(23)24)17(22)16(11)20-12/h1-9,21-22H,(H,23,24)(H,25,26)/b5-1+.
What are the key properties of 2-[(E)-2-(3-carboxy-4-hydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid?
2-[(E)-2-(3-carboxy-4-hydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid has a molecular weight of 351.31 g/mol, XLogP of 3.21, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-carboxy-4-hydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid is sourced from PubChem (CID 135494325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).