[4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate

C22H20N2O4 — CID 8893718

IUPAC[4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate
SMILESCc1cc2occ(CC(=O)Oc3ccc(-c4nnco4)cc3)c2cc1C(C)C
InChIInChI=1S/C22H20N2O4/c1-13(2)18-10-19-16(11-26-20(19)8-14(18)3)9-21(25)28-17-6-4-15(5-7-17)22-24-23-12-27-22/h4-8,10-13H,9H2,1-3H3
InChIKeyFMNMBGGGCVSREO-UHFFFAOYSA-N
MW376.41 g/mol
LogP5.06
Rot. Bonds5

About [4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate

[4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate (PubChem CID 8893718) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is [4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate
PubChem CID8893718
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name[4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate
SMILESCc1cc2occ(CC(=O)Oc3ccc(-c4nnco4)cc3)c2cc1C(C)C
InChIInChI=1S/C22H20N2O4/c1-13(2)18-10-19-16(11-26-20(19)8-14(18)3)9-21(25)28-17-6-4-15(5-7-17)22-24-23-12-27-22/h4-8,10-13H,9H2,1-3H3
InChIKeyFMNMBGGGCVSREO-UHFFFAOYSA-N
XLogP5.06
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.41
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7925425
(3-methyl-4-propan-2-ylphenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7927183
(4-methylphenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate
CID 18872439
N-[(4-methoxyphenyl)methyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 3330142
[4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(3,4-dichlorophenyl)acetate
CID 2547632
methyl 2-[[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]amino]acetate
CID 18159169
[4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7984861
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872158
(4-chlorophenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate
CID 18860472
N-[4-(carbamoylamino)phenyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 33150978
N-(2,4-dimethylphenyl)-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 3367131
N-(2-hydroxyethyl)-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 78783686

Frequently Asked Questions

What is the IUPAC name of [4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate?
The IUPAC name of [4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate (CID 8893718) is [4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate is Cc1cc2occ(CC(=O)Oc3ccc(-c4nnco4)cc3)c2cc1C(C)C.
What is the InChIKey of [4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate?
The InChIKey is FMNMBGGGCVSREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-13(2)18-10-19-16(11-26-20(19)8-14(18)3)9-21(25)28-17-6-4-15(5-7-17)22-24-23-12-27-22/h4-8,10-13H,9H2,1-3H3.
What are the key properties of [4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate?
[4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate has a molecular weight of 376.41 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 8893718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).