5-[4-(2-quinolin-2-ylethynyl)phenoxy]benzene-1,3-dicarboxylic acid

C25H15NO5 — CID 139967549

IUPAC5-[4-(2-quinolin-2-ylethynyl)phenoxy]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(Oc2ccc(C#Cc3ccc4ccccc4n3)cc2)cc(C(=O)O)c1
InChIInChI=1S/C25H15NO5/c27-24(28)18-13-19(25(29)30)15-22(14-18)31-21-11-6-16(7-12-21)5-9-20-10-8-17-3-1-2-4-23(17)26-20/h1-4,6-8,10-15H,(H,27,28)(H,29,30)
InChIKeyUOAHJPZUDRYBEX-UHFFFAOYSA-N
MW409.40 g/mol
LogP4.82
Rot. Bonds4

About 5-[4-(2-quinolin-2-ylethynyl)phenoxy]benzene-1,3-dicarboxylic acid

5-[4-(2-quinolin-2-ylethynyl)phenoxy]benzene-1,3-dicarboxylic acid (PubChem CID 139967549) has the molecular formula C25H15NO5 and a molecular weight of 409.40 g/mol. Its IUPAC name is 5-[4-(2-quinolin-2-ylethynyl)phenoxy]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[4-(2-quinolin-2-ylethynyl)phenoxy]benzene-1,3-dicarboxylic acid
PubChem CID139967549
Molecular FormulaC25H15NO5
Molecular Weight409.40 g/mol
Exact Mass409.10
IUPAC Name5-[4-(2-quinolin-2-ylethynyl)phenoxy]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(Oc2ccc(C#Cc3ccc4ccccc4n3)cc2)cc(C(=O)O)c1
InChIInChI=1S/C25H15NO5/c27-24(28)18-13-19(25(29)30)15-22(14-18)31-21-11-6-16(7-12-21)5-9-20-10-8-17-3-1-2-4-23(17)26-20/h1-4,6-8,10-15H,(H,27,28)(H,29,30)
InChIKeyUOAHJPZUDRYBEX-UHFFFAOYSA-N
XLogP4.82
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-[7-[2-(3,5-dicarboxyphenyl)ethynyl]-1,8-naphthyridin-2-yl]ethynyl]benzene-1,3-dicarboxylic acid
CID 71292662
5-[3-(2-phenylethynyl)phenoxy]benzene-1,3-dicarboxylic acid
CID 67519915
5-[4-(2-naphthalen-2-ylethynyl)phenyl]benzene-1,3-dicarboxylic acid
CID 139949356
(E)-but-2-enedioic acid;bis(quinoline-2-carbonitrile)
CID 139079968
3-naphthalen-2-yloxybenzoic acid
CID 10587676
CID 173009795
CID 173009795
3-iodo-5-phenoxybenzoic acid
CID 139966945
3-carbonochloridoyl-5-(2-phenylethynyl)benzoic acid
CID 140530012
3-bromo-5-phenoxybenzoic acid
CID 102823557
2-(2-thiophen-3-ylethynyl)quinoline
CID 71746380
[4-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-[4-[4-[2-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenyl]ethynyl]phenoxy]phenyl]methanone
CID 59782555
4-(4-carboxyphenoxy)-3-(2-phenylethynyl)benzoic acid
CID 139997179

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-quinolin-2-ylethynyl)phenoxy]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[4-(2-quinolin-2-ylethynyl)phenoxy]benzene-1,3-dicarboxylic acid (CID 139967549) is 5-[4-(2-quinolin-2-ylethynyl)phenoxy]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[4-(2-quinolin-2-ylethynyl)phenoxy]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[4-(2-quinolin-2-ylethynyl)phenoxy]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(Oc2ccc(C#Cc3ccc4ccccc4n3)cc2)cc(C(=O)O)c1.
What is the InChIKey of 5-[4-(2-quinolin-2-ylethynyl)phenoxy]benzene-1,3-dicarboxylic acid?
The InChIKey is UOAHJPZUDRYBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15NO5/c27-24(28)18-13-19(25(29)30)15-22(14-18)31-21-11-6-16(7-12-21)5-9-20-10-8-17-3-1-2-4-23(17)26-20/h1-4,6-8,10-15H,(H,27,28)(H,29,30).
What are the key properties of 5-[4-(2-quinolin-2-ylethynyl)phenoxy]benzene-1,3-dicarboxylic acid?
5-[4-(2-quinolin-2-ylethynyl)phenoxy]benzene-1,3-dicarboxylic acid has a molecular weight of 409.40 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-quinolin-2-ylethynyl)phenoxy]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 139967549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).