2-(1,3-benzodioxol-5-yl)-5-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-1,3,4-oxadiazole

C25H19BrN2O5 — CID 19542407

IUPAC2-(1,3-benzodioxol-5-yl)-5-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-1,3,4-oxadiazole
SMILESCOc1ccc(/C=C\c2nnc(-c3ccc4c(c3)OCO4)o2)cc1COc1ccc(Br)cc1
InChIInChI=1S/C25H19BrN2O5/c1-29-21-9-2-16(12-18(21)14-30-20-7-5-19(26)6-8-20)3-11-24-27-28-25(33-24)17-4-10-22-23(13-17)32-15-31-22/h2-13H,14-15H2,1H3/b11-3-
InChIKeyXPVVKGKKWLLMDA-JYOAFUTRSA-N
MW507.34 g/mol
LogP5.99
Rot. Bonds7

About 2-(1,3-benzodioxol-5-yl)-5-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-1,3,4-oxadiazole

2-(1,3-benzodioxol-5-yl)-5-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-1,3,4-oxadiazole (PubChem CID 19542407) has the molecular formula C25H19BrN2O5 and a molecular weight of 507.34 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-1,3,4-oxadiazole
PubChem CID19542407
Molecular FormulaC25H19BrN2O5
Molecular Weight507.34 g/mol
Exact Mass506.05
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-1,3,4-oxadiazole
SMILESCOc1ccc(/C=C\c2nnc(-c3ccc4c(c3)OCO4)o2)cc1COc1ccc(Br)cc1
InChIInChI=1S/C25H19BrN2O5/c1-29-21-9-2-16(12-18(21)14-30-20-7-5-19(26)6-8-20)3-11-24-27-28-25(33-24)17-4-10-22-23(13-17)32-15-31-22/h2-13H,14-15H2,1H3/b11-3-
InChIKeyXPVVKGKKWLLMDA-JYOAFUTRSA-N
XLogP5.99
TPSA75.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.34
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole
CID 19542406
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19568896
2-[(Z)-2-[4-methoxy-3-(phenoxymethyl)phenyl]ethenyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 19542453
2-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole
CID 19542401
[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]methylidenehydrazine
CID 168529757
2-[(Z)-2-[4-methoxy-3-(phenoxymethyl)phenyl]ethenyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 19542455
3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate
CID 4748250
(E)-1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19568924
(E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19556612
(Z)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 11838390
3-[(4-bromophenoxy)methyl]-4-methoxyaniline
CID 43134652
(E)-1-(1-adamantyl)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one
CID 19571286

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-1,3,4-oxadiazole (CID 19542407) is 2-(1,3-benzodioxol-5-yl)-5-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-1,3,4-oxadiazole is COc1ccc(/C=C\c2nnc(-c3ccc4c(c3)OCO4)o2)cc1COc1ccc(Br)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-1,3,4-oxadiazole?
The InChIKey is XPVVKGKKWLLMDA-JYOAFUTRSA-N. The full InChI is InChI=1S/C25H19BrN2O5/c1-29-21-9-2-16(12-18(21)14-30-20-7-5-19(26)6-8-20)3-11-24-27-28-25(33-24)17-4-10-22-23(13-17)32-15-31-22/h2-13H,14-15H2,1H3/b11-3-.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-1,3,4-oxadiazole?
2-(1,3-benzodioxol-5-yl)-5-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-1,3,4-oxadiazole has a molecular weight of 507.34 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19542407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).