[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate

C20H15ClN2O4 — CID 9065294

IUPAC[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)c2nnc(-c3ccccc3)o2)oc2ccc(Cl)cc12
InChIInChI=1S/C20H15ClN2O4/c1-11-15-10-14(21)8-9-16(15)26-17(11)20(24)25-12(2)18-22-23-19(27-18)13-6-4-3-5-7-13/h3-10,12H,1-2H3/t12-/m0/s1
InChIKeyAWGWKUXITHZYCO-LBPRGKRZSA-N
MW382.80 g/mol
LogP5.36
Rot. Bonds4

About [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate

[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 9065294) has the molecular formula C20H15ClN2O4 and a molecular weight of 382.80 g/mol. Its IUPAC name is [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID9065294
Molecular FormulaC20H15ClN2O4
Molecular Weight382.80 g/mol
Exact Mass382.07
IUPAC Name[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)c2nnc(-c3ccccc3)o2)oc2ccc(Cl)cc12
InChIInChI=1S/C20H15ClN2O4/c1-11-15-10-14(21)8-9-16(15)26-17(11)20(24)25-12(2)18-22-23-19(27-18)13-6-4-3-5-7-13/h3-10,12H,1-2H3/t12-/m0/s1
InChIKeyAWGWKUXITHZYCO-LBPRGKRZSA-N
XLogP5.36
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.80
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 9060583
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8640179
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-chlorobenzoate
CID 7603572
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-chlorobenzoate
CID 18196843
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7630369
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5,6-dichloropyridine-3-carboxylate
CID 8873119
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 8939044
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7604545
[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-chlorobenzoate
CID 9413145
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-chloro-5-methylsulfonylbenzoate
CID 42894244
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 43016426
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,5-dimethylbenzoate
CID 7604450

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate (CID 9065294) is [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)O[C@@H](C)c2nnc(-c3ccccc3)o2)oc2ccc(Cl)cc12.
What is the InChIKey of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is AWGWKUXITHZYCO-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H15ClN2O4/c1-11-15-10-14(21)8-9-16(15)26-17(11)20(24)25-12(2)18-22-23-19(27-18)13-6-4-3-5-7-13/h3-10,12H,1-2H3/t12-/m0/s1.
What are the key properties of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 382.80 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 9065294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).