2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methylbut-2-enoic acid

C22H17F2NO4 — CID 67631983

IUPAC2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methylbut-2-enoic acid
SMILESCC(C)=C(C(=O)O)c1ccccc1Oc1ccnc(Oc2c(F)cccc2F)c1
InChIInChI=1S/C22H17F2NO4/c1-13(2)20(22(26)27)15-6-3-4-9-18(15)28-14-10-11-25-19(12-14)29-21-16(23)7-5-8-17(21)24/h3-12H,1-2H3,(H,26,27)
InChIKeyXQSJPGJSFLJNFH-UHFFFAOYSA-N
MW397.38 g/mol
LogP5.82
Rot. Bonds6

About 2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methylbut-2-enoic acid

2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methylbut-2-enoic acid (PubChem CID 67631983) has the molecular formula C22H17F2NO4 and a molecular weight of 397.38 g/mol. Its IUPAC name is 2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methylbut-2-enoic acid
PubChem CID67631983
Molecular FormulaC22H17F2NO4
Molecular Weight397.38 g/mol
Exact Mass397.11
IUPAC Name2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methylbut-2-enoic acid
SMILESCC(C)=C(C(=O)O)c1ccccc1Oc1ccnc(Oc2c(F)cccc2F)c1
InChIInChI=1S/C22H17F2NO4/c1-13(2)20(22(26)27)15-6-3-4-9-18(15)28-14-10-11-25-19(12-14)29-21-16(23)7-5-8-17(21)24/h3-12H,1-2H3,(H,26,27)
InChIKeyXQSJPGJSFLJNFH-UHFFFAOYSA-N
XLogP5.82
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.38
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methylbut-2-enoic acid?
The IUPAC name of 2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methylbut-2-enoic acid (CID 67631983) is 2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methylbut-2-enoic acid.
What is the SMILES notation for 2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methylbut-2-enoic acid?
The canonical SMILES for 2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methylbut-2-enoic acid is CC(C)=C(C(=O)O)c1ccccc1Oc1ccnc(Oc2c(F)cccc2F)c1.
What is the InChIKey of 2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methylbut-2-enoic acid?
The InChIKey is XQSJPGJSFLJNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2NO4/c1-13(2)20(22(26)27)15-6-3-4-9-18(15)28-14-10-11-25-19(12-14)29-21-16(23)7-5-8-17(21)24/h3-12H,1-2H3,(H,26,27).
What are the key properties of 2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methylbut-2-enoic acid?
2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methylbut-2-enoic acid has a molecular weight of 397.38 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methylbut-2-enoic acid is sourced from PubChem (CID 67631983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).