[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate

C25H21N3O5 — CID 55995729

IUPAC[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
SMILESCOc1ccc(-c2nc(COC(=O)/C=C/c3ccc(OCc4ccccn4)cc3)no2)cc1
InChIInChI=1S/C25H21N3O5/c1-30-21-12-8-19(9-13-21)25-27-23(28-33-25)17-32-24(29)14-7-18-5-10-22(11-6-18)31-16-20-4-2-3-15-26-20/h2-15H,16-17H2,1H3/b14-7+
InChIKeyPLDXKMZPLGDUSF-VGOFMYFVSA-N
MW443.46 g/mol
LogP4.48
Rot. Bonds9

About [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate

[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate (PubChem CID 55995729) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
PubChem CID55995729
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
SMILESCOc1ccc(-c2nc(COC(=O)/C=C/c3ccc(OCc4ccccn4)cc3)no2)cc1
InChIInChI=1S/C25H21N3O5/c1-30-21-12-8-19(9-13-21)25-27-23(28-33-25)17-32-24(29)14-7-18-5-10-22(11-6-18)31-16-20-4-2-3-15-26-20/h2-15H,16-17H2,1H3/b14-7+
InChIKeyPLDXKMZPLGDUSF-VGOFMYFVSA-N
XLogP4.48
TPSA96.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 98716837
(2-fluorophenyl)methyl (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 97357513
[2-(methylamino)-2-oxoethyl] (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 94392752
3-[(4-methoxyphenoxy)methyl]-5-phenyl-1,2,4-oxadiazole
CID 42692255
(4-phenylphenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7872590
(3-oxobenzo[f]chromen-1-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737481
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-ethylbutanoate
CID 60562016
[2-(cyclopentylamino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737778
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55994306
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737807
[1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737662
methanol;(1E,6E)-1-(2-methylpyrazol-3-yl)-7-[4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 160761825

Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
The IUPAC name of [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate (CID 55995729) is [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate is COc1ccc(-c2nc(COC(=O)/C=C/c3ccc(OCc4ccccn4)cc3)no2)cc1.
What is the InChIKey of [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
The InChIKey is PLDXKMZPLGDUSF-VGOFMYFVSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-30-21-12-8-19(9-13-21)25-27-23(28-33-25)17-32-24(29)14-7-18-5-10-22(11-6-18)31-16-20-4-2-3-15-26-20/h2-15H,16-17H2,1H3/b14-7+.
What are the key properties of [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate has a molecular weight of 443.46 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 55995729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).