[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate

C18H15N3O6 — CID 9414550

IUPAC[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)O[C@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H15N3O6/c1-11(26-18(22)14-5-3-4-6-15(14)25-2)16-19-20-17(27-16)12-7-9-13(10-8-12)21(23)24/h3-11H,1-2H3/t11-/m1/s1
InChIKeyZTWKKZPJUTZGTO-LLVKDONJSA-N
MW369.33 g/mol
LogP3.57
Rot. Bonds6

About [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate

[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate (PubChem CID 9414550) has the molecular formula C18H15N3O6 and a molecular weight of 369.33 g/mol. Its IUPAC name is [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate
PubChem CID9414550
Molecular FormulaC18H15N3O6
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC Name[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)O[C@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H15N3O6/c1-11(26-18(22)14-5-3-4-6-15(14)25-2)16-19-20-17(27-16)12-7-9-13(10-8-12)21(23)24/h3-11H,1-2H3/t11-/m1/s1
InChIKeyZTWKKZPJUTZGTO-LLVKDONJSA-N
XLogP3.57
TPSA117.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,5-dimethoxybenzoate
CID 7716215
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-3-methylbenzoate
CID 7701394
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-5-methoxybenzoate
CID 7716244
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 1H-indole-3-carboxylate
CID 46826920
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-hydroxy-3-methoxybenzoate
CID 46824784
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,4-dimethylbenzoate
CID 7700900
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1H-pyrrole-2-carboxylate
CID 8550270
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4,5-difluorobenzoate
CID 7699899
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-methylphenyl)acetate
CID 8602499
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methylthiophene-2-carboxylate
CID 9415011
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-ethoxybenzoate
CID 9197557

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate?
The IUPAC name of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate (CID 9414550) is [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate.
What is the SMILES notation for [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate?
The canonical SMILES for [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate is COc1ccccc1C(=O)O[C@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate?
The InChIKey is ZTWKKZPJUTZGTO-LLVKDONJSA-N. The full InChI is InChI=1S/C18H15N3O6/c1-11(26-18(22)14-5-3-4-6-15(14)25-2)16-19-20-17(27-16)12-7-9-13(10-8-12)21(23)24/h3-11H,1-2H3/t11-/m1/s1.
What are the key properties of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate?
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate has a molecular weight of 369.33 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate is sourced from PubChem (CID 9414550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).