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

C22H17F2NO5 — CID 67631985

IUPAC2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methoxybut-2-enoic acid
SMILESCOC(C)=C(C(=O)O)c1ccccc1Oc1ccnc(Oc2c(F)cccc2F)c1
InChIInChI=1S/C22H17F2NO5/c1-13(28-2)20(22(26)27)15-6-3-4-9-18(15)29-14-10-11-25-19(12-14)30-21-16(23)7-5-8-17(21)24/h3-12H,1-2H3,(H,26,27)
InChIKeyCDVGOKVHHDKJNK-UHFFFAOYSA-N
MW413.38 g/mol
LogP5.41
Rot. Bonds7

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

2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methoxybut-2-enoic acid (PubChem CID 67631985) has the molecular formula C22H17F2NO5 and a molecular weight of 413.38 g/mol. Its IUPAC name is 2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methoxybut-2-enoic acid.

Molecular Properties

Compound Name2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methoxybut-2-enoic acid
PubChem CID67631985
Molecular FormulaC22H17F2NO5
Molecular Weight413.38 g/mol
Exact Mass413.11
IUPAC Name2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methoxybut-2-enoic acid
SMILESCOC(C)=C(C(=O)O)c1ccccc1Oc1ccnc(Oc2c(F)cccc2F)c1
InChIInChI=1S/C22H17F2NO5/c1-13(28-2)20(22(26)27)15-6-3-4-9-18(15)29-14-10-11-25-19(12-14)30-21-16(23)7-5-8-17(21)24/h3-12H,1-2H3,(H,26,27)
InChIKeyCDVGOKVHHDKJNK-UHFFFAOYSA-N
XLogP5.41
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.38
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methoxybut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methoxybut-2-enoic acid?
The IUPAC name of 2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methoxybut-2-enoic acid (CID 67631985) is 2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methoxybut-2-enoic acid.
What is the SMILES notation for 2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methoxybut-2-enoic acid?
The canonical SMILES for 2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methoxybut-2-enoic acid is COC(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-methoxybut-2-enoic acid?
The InChIKey is CDVGOKVHHDKJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2NO5/c1-13(28-2)20(22(26)27)15-6-3-4-9-18(15)29-14-10-11-25-19(12-14)30-21-16(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-methoxybut-2-enoic acid?
2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methoxybut-2-enoic acid has a molecular weight of 413.38 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methoxybut-2-enoic acid is sourced from PubChem (CID 67631985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).