(E)-2-[2-[[2-(2-cyanophenoxy)-4-pyridinyl]oxy]phenyl]but-2-enoic acid

C22H16N2O4 — CID 68535372

IUPAC(E)-2-[2-[[2-(2-cyanophenoxy)-4-pyridinyl]oxy]phenyl]but-2-enoic acid
SMILESC/C=C(/C(=O)O)c1ccccc1Oc1ccnc(Oc2ccccc2C#N)c1
InChIInChI=1S/C22H16N2O4/c1-2-17(22(25)26)18-8-4-6-10-20(18)27-16-11-12-24-21(13-16)28-19-9-5-3-7-15(19)14-23/h2-13H,1H3,(H,25,26)/b17-2+
InChIKeyMCHDSSUBPYMZMQ-LAZPYJJCSA-N
MW372.38 g/mol
LogP5.03
Rot. Bonds6

About (E)-2-[2-[[2-(2-cyanophenoxy)-4-pyridinyl]oxy]phenyl]but-2-enoic acid

(E)-2-[2-[[2-(2-cyanophenoxy)-4-pyridinyl]oxy]phenyl]but-2-enoic acid (PubChem CID 68535372) has the molecular formula C22H16N2O4 and a molecular weight of 372.38 g/mol. Its IUPAC name is (E)-2-[2-[[2-(2-cyanophenoxy)-4-pyridinyl]oxy]phenyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-[[2-(2-cyanophenoxy)-4-pyridinyl]oxy]phenyl]but-2-enoic acid
PubChem CID68535372
Molecular FormulaC22H16N2O4
Molecular Weight372.38 g/mol
Exact Mass372.11
IUPAC Name(E)-2-[2-[[2-(2-cyanophenoxy)-4-pyridinyl]oxy]phenyl]but-2-enoic acid
SMILESC/C=C(/C(=O)O)c1ccccc1Oc1ccnc(Oc2ccccc2C#N)c1
InChIInChI=1S/C22H16N2O4/c1-2-17(22(25)26)18-8-4-6-10-20(18)27-16-11-12-24-21(13-16)28-19-9-5-3-7-15(19)14-23/h2-13H,1H3,(H,25,26)/b17-2+
InChIKeyMCHDSSUBPYMZMQ-LAZPYJJCSA-N
XLogP5.03
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.38
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[[2-(2-cyanophenoxy)-4-pyridinyl]oxy]phenyl]but-2-enoic acid?
The IUPAC name of (E)-2-[2-[[2-(2-cyanophenoxy)-4-pyridinyl]oxy]phenyl]but-2-enoic acid (CID 68535372) is (E)-2-[2-[[2-(2-cyanophenoxy)-4-pyridinyl]oxy]phenyl]but-2-enoic acid.
What is the SMILES notation for (E)-2-[2-[[2-(2-cyanophenoxy)-4-pyridinyl]oxy]phenyl]but-2-enoic acid?
The canonical SMILES for (E)-2-[2-[[2-(2-cyanophenoxy)-4-pyridinyl]oxy]phenyl]but-2-enoic acid is C/C=C(/C(=O)O)c1ccccc1Oc1ccnc(Oc2ccccc2C#N)c1.
What is the InChIKey of (E)-2-[2-[[2-(2-cyanophenoxy)-4-pyridinyl]oxy]phenyl]but-2-enoic acid?
The InChIKey is MCHDSSUBPYMZMQ-LAZPYJJCSA-N. The full InChI is InChI=1S/C22H16N2O4/c1-2-17(22(25)26)18-8-4-6-10-20(18)27-16-11-12-24-21(13-16)28-19-9-5-3-7-15(19)14-23/h2-13H,1H3,(H,25,26)/b17-2+.
What are the key properties of (E)-2-[2-[[2-(2-cyanophenoxy)-4-pyridinyl]oxy]phenyl]but-2-enoic acid?
(E)-2-[2-[[2-(2-cyanophenoxy)-4-pyridinyl]oxy]phenyl]but-2-enoic acid has a molecular weight of 372.38 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[[2-(2-cyanophenoxy)-4-pyridinyl]oxy]phenyl]but-2-enoic acid is sourced from PubChem (CID 68535372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).