2-(3,4-dimethoxyphenyl)-5-[(3-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole

C20H22N2O4 — CID 110655902

IUPAC2-(3,4-dimethoxyphenyl)-5-[(3-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(COc3cccc(C(C)C)c3)o2)cc1OC
InChIInChI=1S/C20H22N2O4/c1-13(2)14-6-5-7-16(10-14)25-12-19-21-22-20(26-19)15-8-9-17(23-3)18(11-15)24-4/h5-11,13H,12H2,1-4H3
InChIKeyAITYQYGFBLPCBJ-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.46
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-5-[(3-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole

2-(3,4-dimethoxyphenyl)-5-[(3-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole (PubChem CID 110655902) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-[(3-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-[(3-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole
PubChem CID110655902
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name2-(3,4-dimethoxyphenyl)-5-[(3-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(COc3cccc(C(C)C)c3)o2)cc1OC
InChIInChI=1S/C20H22N2O4/c1-13(2)14-6-5-7-16(10-14)25-12-19-21-22-20(26-19)15-8-9-17(23-3)18(11-15)24-4/h5-11,13H,12H2,1-4H3
InChIKeyAITYQYGFBLPCBJ-UHFFFAOYSA-N
XLogP4.46
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dimethoxyphenyl)-5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazole
CID 110655896
2-(3,4-dimethoxyphenyl)-5-(phenoxymethyl)-1,3,4-oxadiazole
CID 17384873
2-(3,4-dimethoxyphenyl)-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 92645083
2-[(3-ethoxyphenoxy)methyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 110655825
2-[(2-methoxy-4-methylphenoxy)methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 110655620
2-(3,4-dimethoxyphenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 110656547
2-(chloromethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,3,4-oxadiazole
CID 46944561
2-[(2-bromophenoxy)methyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 110655809
2-[(4-methoxyphenoxy)methyl]-5-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 92645296
methyl 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzoate
CID 7671554
2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)-2-methoxyphenoxy]methyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 166593615
(1R)-1-[3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]ethanamine
CID 78937299

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[(3-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[(3-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole (CID 110655902) is 2-(3,4-dimethoxyphenyl)-5-[(3-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-[(3-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-[(3-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole is COc1ccc(-c2nnc(COc3cccc(C(C)C)c3)o2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-[(3-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole?
The InChIKey is AITYQYGFBLPCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13(2)14-6-5-7-16(10-14)25-12-19-21-22-20(26-19)15-8-9-17(23-3)18(11-15)24-4/h5-11,13H,12H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-[(3-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole?
2-(3,4-dimethoxyphenyl)-5-[(3-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole has a molecular weight of 354.41 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-[(3-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 110655902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).