2,2-dimethyl-5-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-1-benzofuran-3-one

C20H18N2O3 — CID 166275077

IUPAC2,2-dimethyl-5-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-1-benzofuran-3-one
SMILESCc1nnc(Cc2cccc(-c3ccc4c(c3)C(=O)C(C)(C)O4)c2)o1
InChIInChI=1S/C20H18N2O3/c1-12-21-22-18(24-12)10-13-5-4-6-14(9-13)15-7-8-17-16(11-15)19(23)20(2,3)25-17/h4-9,11H,10H2,1-3H3
InChIKeyXFVAFTYJSNBWGR-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.99
Rot. Bonds3

About 2,2-dimethyl-5-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-1-benzofuran-3-one

2,2-dimethyl-5-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-1-benzofuran-3-one (PubChem CID 166275077) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2,2-dimethyl-5-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-1-benzofuran-3-one.

Molecular Properties

Compound Name2,2-dimethyl-5-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-1-benzofuran-3-one
PubChem CID166275077
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name2,2-dimethyl-5-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-1-benzofuran-3-one
SMILESCc1nnc(Cc2cccc(-c3ccc4c(c3)C(=O)C(C)(C)O4)c2)o1
InChIInChI=1S/C20H18N2O3/c1-12-21-22-18(24-12)10-13-5-4-6-14(9-13)15-7-8-17-16(11-15)19(23)20(2,3)25-17/h4-9,11H,10H2,1-3H3
InChIKeyXFVAFTYJSNBWGR-UHFFFAOYSA-N
XLogP3.99
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-1-benzofuran-3-one?
The IUPAC name of 2,2-dimethyl-5-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-1-benzofuran-3-one (CID 166275077) is 2,2-dimethyl-5-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-1-benzofuran-3-one.
What is the SMILES notation for 2,2-dimethyl-5-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-1-benzofuran-3-one?
The canonical SMILES for 2,2-dimethyl-5-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-1-benzofuran-3-one is Cc1nnc(Cc2cccc(-c3ccc4c(c3)C(=O)C(C)(C)O4)c2)o1.
What is the InChIKey of 2,2-dimethyl-5-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-1-benzofuran-3-one?
The InChIKey is XFVAFTYJSNBWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-12-21-22-18(24-12)10-13-5-4-6-14(9-13)15-7-8-17-16(11-15)19(23)20(2,3)25-17/h4-9,11H,10H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-1-benzofuran-3-one?
2,2-dimethyl-5-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-1-benzofuran-3-one has a molecular weight of 334.38 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-1-benzofuran-3-one is sourced from PubChem (CID 166275077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).