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

C18H15N3O7 — CID 7716244

IUPAC[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-5-methoxybenzoate
SMILESCOc1ccc(O)c(C(=O)O[C@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1
InChIInChI=1S/C18H15N3O7/c1-10(27-18(23)14-9-13(26-2)7-8-15(14)22)16-19-20-17(28-16)11-3-5-12(6-4-11)21(24)25/h3-10,22H,1-2H3/t10-/m1/s1
InChIKeyPNYJMMULRCFMIB-SNVBAGLBSA-N
MW385.33 g/mol
LogP3.28
Rot. Bonds6

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

[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-5-methoxybenzoate (PubChem CID 7716244) has the molecular formula C18H15N3O7 and a molecular weight of 385.33 g/mol. Its IUPAC name is [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-5-methoxybenzoate.

Molecular Properties

Compound Name[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-5-methoxybenzoate
PubChem CID7716244
Molecular FormulaC18H15N3O7
Molecular Weight385.33 g/mol
Exact Mass385.09
IUPAC Name[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-5-methoxybenzoate
SMILESCOc1ccc(O)c(C(=O)O[C@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1
InChIInChI=1S/C18H15N3O7/c1-10(27-18(23)14-9-13(26-2)7-8-15(14)22)16-19-20-17(28-16)11-3-5-12(6-4-11)21(24)25/h3-10,22H,1-2H3/t10-/m1/s1
InChIKeyPNYJMMULRCFMIB-SNVBAGLBSA-N
XLogP3.28
TPSA137.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-methoxy-2-methylquinoline-3-carboxylate
CID 46676385
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate
CID 9414550
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-3-methylbenzoate
CID 7701394
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4,5-difluorobenzoate
CID 7699899
[(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] 3-methylthiophene-2-carboxylate
CID 9415011
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7696989
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloro-5-methylsulfanylbenzoate
CID 55390069
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,4-dimethylbenzoate
CID 7700900
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-fluoro-4-methoxybenzoate
CID 55393598
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-cyanobenzoate
CID 7699190

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-5-methoxybenzoate?
The IUPAC name of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-5-methoxybenzoate (CID 7716244) is [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-5-methoxybenzoate.
What is the SMILES notation for [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-5-methoxybenzoate?
The canonical SMILES for [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-5-methoxybenzoate is COc1ccc(O)c(C(=O)O[C@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1.
What is the InChIKey of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-5-methoxybenzoate?
The InChIKey is PNYJMMULRCFMIB-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H15N3O7/c1-10(27-18(23)14-9-13(26-2)7-8-15(14)22)16-19-20-17(28-16)11-3-5-12(6-4-11)21(24)25/h3-10,22H,1-2H3/t10-/m1/s1.
What are the key properties of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-5-methoxybenzoate?
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-5-methoxybenzoate has a molecular weight of 385.33 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-hydroxy-5-methoxybenzoate is sourced from PubChem (CID 7716244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).