[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate

C21H18F2N6O5 — CID 55426773

IUPAC[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
SMILESCOc1cc(-c2noc(COC(=O)Cn3nnc(-c4ccc(C)cc4)n3)n2)ccc1OC(F)F
InChIInChI=1S/C21H18F2N6O5/c1-12-3-5-13(6-4-12)20-25-28-29(26-20)10-18(30)32-11-17-24-19(27-34-17)14-7-8-15(33-21(22)23)16(9-14)31-2/h3-9,21H,10-11H2,1-2H3
InChIKeyNLHQSANKSFIGNY-UHFFFAOYSA-N
MW472.41 g/mol
LogP3.05
Rot. Bonds9

About [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate

[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate (PubChem CID 55426773) has the molecular formula C21H18F2N6O5 and a molecular weight of 472.41 g/mol. Its IUPAC name is [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate.

Molecular Properties

Compound Name[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
PubChem CID55426773
Molecular FormulaC21H18F2N6O5
Molecular Weight472.41 g/mol
Exact Mass472.13
IUPAC Name[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
SMILESCOc1cc(-c2noc(COC(=O)Cn3nnc(-c4ccc(C)cc4)n3)n2)ccc1OC(F)F
InChIInChI=1S/C21H18F2N6O5/c1-12-3-5-13(6-4-12)20-25-28-29(26-20)10-18(30)32-11-17-24-19(27-34-17)14-7-8-15(33-21(22)23)16(9-14)31-2/h3-9,21H,10-11H2,1-2H3
InChIKeyNLHQSANKSFIGNY-UHFFFAOYSA-N
XLogP3.05
TPSA127.28 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 24649043
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 55365866
[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-naphthalen-2-yloxyacetate
CID 46810370
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 55445095
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)sulfanylpropanoate
CID 55366909
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2,5-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 78817284
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 55386325
[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-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(1,1-dioxothiolan-3-yl)acetate
CID 55405507
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate
CID 46810146

Frequently Asked Questions

What is the IUPAC name of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate?
The IUPAC name of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate (CID 55426773) is [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate.
What is the SMILES notation for [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate?
The canonical SMILES for [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate is COc1cc(-c2noc(COC(=O)Cn3nnc(-c4ccc(C)cc4)n3)n2)ccc1OC(F)F.
What is the InChIKey of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate?
The InChIKey is NLHQSANKSFIGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O5/c1-12-3-5-13(6-4-12)20-25-28-29(26-20)10-18(30)32-11-17-24-19(27-34-17)14-7-8-15(33-21(22)23)16(9-14)31-2/h3-9,21H,10-11H2,1-2H3.
What are the key properties of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate?
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate has a molecular weight of 472.41 g/mol, XLogP of 3.05, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate is sourced from PubChem (CID 55426773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).