methyl (E)-2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methoxyprop-2-enoate

C22H17F2NO5 — CID 67631978

IUPACmethyl (E)-2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1Oc1ccnc(Oc2c(F)cccc2F)c1
InChIInChI=1S/C22H17F2NO5/c1-27-13-16(22(26)28-2)15-6-3-4-9-19(15)29-14-10-11-25-20(12-14)30-21-17(23)7-5-8-18(21)24/h3-13H,1-2H3/b16-13+
InChIKeyHBFHLXUZZKESJM-DTQAZKPQSA-N
MW413.38 g/mol
LogP5.10
Rot. Bonds7

About methyl (E)-2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methoxyprop-2-enoate (PubChem CID 67631978) has the molecular formula C22H17F2NO5 and a molecular weight of 413.38 g/mol. Its IUPAC name is methyl (E)-2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methoxyprop-2-enoate
PubChem CID67631978
Molecular FormulaC22H17F2NO5
Molecular Weight413.38 g/mol
Exact Mass413.11
IUPAC Namemethyl (E)-2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1Oc1ccnc(Oc2c(F)cccc2F)c1
InChIInChI=1S/C22H17F2NO5/c1-27-13-16(22(26)28-2)15-6-3-4-9-19(15)29-14-10-11-25-20(12-14)30-21-17(23)7-5-8-18(21)24/h3-13H,1-2H3/b16-13+
InChIKeyHBFHLXUZZKESJM-DTQAZKPQSA-N
XLogP5.10
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.38
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methoxyprop-2-enoate (CID 67631978) is methyl (E)-2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1Oc1ccnc(Oc2c(F)cccc2F)c1.
What is the InChIKey of methyl (E)-2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is HBFHLXUZZKESJM-DTQAZKPQSA-N. The full InChI is InChI=1S/C22H17F2NO5/c1-27-13-16(22(26)28-2)15-6-3-4-9-19(15)29-14-10-11-25-20(12-14)30-21-17(23)7-5-8-18(21)24/h3-13H,1-2H3/b16-13+.
What are the key properties of methyl (E)-2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 413.38 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[2-(2,6-difluorophenoxy)-4-pyridinyl]oxy]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 67631978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).