2-[3-(3-chlorophenyl)-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole

C17H11ClN2O2 — CID 68663578

IUPAC2-[3-(3-chlorophenyl)-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(-c2ccc3occ(-c4cccc(Cl)c4)c3c2)o1
InChIInChI=1S/C17H11ClN2O2/c1-10-19-20-17(22-10)12-5-6-16-14(8-12)15(9-21-16)11-3-2-4-13(18)7-11/h2-9H,1H3
InChIKeyRRSGDYHTVGIYLC-UHFFFAOYSA-N
MW310.74 g/mol
LogP5.11
Rot. Bonds2

About 2-[3-(3-chlorophenyl)-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole

2-[3-(3-chlorophenyl)-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole (PubChem CID 68663578) has the molecular formula C17H11ClN2O2 and a molecular weight of 310.74 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole
PubChem CID68663578
Molecular FormulaC17H11ClN2O2
Molecular Weight310.74 g/mol
Exact Mass310.05
IUPAC Name2-[3-(3-chlorophenyl)-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(-c2ccc3occ(-c4cccc(Cl)c4)c3c2)o1
InChIInChI=1S/C17H11ClN2O2/c1-10-19-20-17(22-10)12-5-6-16-14(8-12)15(9-21-16)11-3-2-4-13(18)7-11/h2-9H,1H3
InChIKeyRRSGDYHTVGIYLC-UHFFFAOYSA-N
XLogP5.11
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.74
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

hydroxy-dimethyl-[4-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-3-yl]phenyl]-λ4-sulfane
CID 46937425
2-methyl-5-[3-(3-methyl-4-methylsulfinylphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazole
CID 68663694
2-[3-[4-(fluoromethylsulfanyl)phenyl]-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole
CID 68663962
2-[(3-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazole
CID 68663499
[5-[3-[3-(trifluoromethoxy)phenyl]-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]cyanamide
CID 86640048
3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]aniline
CID 22060846
ethane;2-methyl-5-[3-(3-methylphenyl)phenyl]-1,3,4-oxadiazole
CID 166546394
1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]propan-2-amine
CID 84700432
2-(3,4-dimethylphenyl)-5-methyl-1,3,4-oxadiazole
CID 53017476
ethane;3-(5-methyl-1,3,4-oxadiazol-2-yl)benzonitrile
CID 144584571
2-(2-chloroethyl)-5-(3-chlorophenyl)-1,3,4-oxadiazole
CID 39347320
methane;2-methyl-5-(3-prop-1-ynylphenyl)-1,3,4-oxadiazole
CID 161302444

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[3-(3-chlorophenyl)-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole (CID 68663578) is 2-[3-(3-chlorophenyl)-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-(3-chlorophenyl)-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-(3-chlorophenyl)-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole is Cc1nnc(-c2ccc3occ(-c4cccc(Cl)c4)c3c2)o1.
What is the InChIKey of 2-[3-(3-chlorophenyl)-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is RRSGDYHTVGIYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O2/c1-10-19-20-17(22-10)12-5-6-16-14(8-12)15(9-21-16)11-3-2-4-13(18)7-11/h2-9H,1H3.
What are the key properties of 2-[3-(3-chlorophenyl)-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole?
2-[3-(3-chlorophenyl)-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 310.74 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 68663578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).