[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C18H13BrF2N2O6 — CID 46810129

IUPAC[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCOc1cc(-c2noc(COC(=O)/C=C/c3ccc(Br)o3)n2)ccc1OC(F)F
InChIInChI=1S/C18H13BrF2N2O6/c1-25-13-8-10(2-5-12(13)28-18(20)21)17-22-15(29-23-17)9-26-16(24)7-4-11-3-6-14(19)27-11/h2-8,18H,9H2,1H3/b7-4+
InChIKeyXBEMAOIOBXATNF-QPJJXVBHSA-N
MW471.21 g/mol
LogP4.46
Rot. Bonds8

About [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate

[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 46810129) has the molecular formula C18H13BrF2N2O6 and a molecular weight of 471.21 g/mol. Its IUPAC name is [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID46810129
Molecular FormulaC18H13BrF2N2O6
Molecular Weight471.21 g/mol
Exact Mass469.99
IUPAC Name[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCOc1cc(-c2noc(COC(=O)/C=C/c3ccc(Br)o3)n2)ccc1OC(F)F
InChIInChI=1S/C18H13BrF2N2O6/c1-25-13-8-10(2-5-12(13)28-18(20)21)17-22-15(29-23-17)9-26-16(24)7-4-11-3-6-14(19)27-11/h2-8,18H,9H2,1H3/b7-4+
InChIKeyXBEMAOIOBXATNF-QPJJXVBHSA-N
XLogP4.46
TPSA96.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.21
LogP ≤ 54.46
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

[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 46511614
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 4-ethylbenzoate
CID 46810301
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 55365781
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate
CID 46630135
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 9487673
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-naphthalen-2-yloxyacetate
CID 46810370
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate
CID 46810146
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-nitrofuran-2-carboxylate
CID 46810022
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55512401
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5,6-dichloropyridine-3-carboxylate
CID 46810215
(2-methoxy-5-methylphenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7604103
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 46812332

Frequently Asked Questions

What is the IUPAC name of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 46810129) is [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate is COc1cc(-c2noc(COC(=O)/C=C/c3ccc(Br)o3)n2)ccc1OC(F)F.
What is the InChIKey of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is XBEMAOIOBXATNF-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H13BrF2N2O6/c1-25-13-8-10(2-5-12(13)28-18(20)21)17-22-15(29-23-17)9-26-16(24)7-4-11-3-6-14(19)27-11/h2-8,18H,9H2,1H3/b7-4+.
What are the key properties of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 471.21 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 46810129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).