[2-[(2R)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate

C19H16FN3O7 — CID 92906148

IUPAC[2-[(2R)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate
SMILESCOc1cc([N+](=O)[O-])cc(C2=NN(C(C)=O)[C@@H](c3ccc(F)cc3)O2)c1OC(C)=O
InChIInChI=1S/C19H16FN3O7/c1-10(24)22-19(12-4-6-13(20)7-5-12)30-18(21-22)15-8-14(23(26)27)9-16(28-3)17(15)29-11(2)25/h4-9,19H,1-3H3/t19-/m1/s1
InChIKeyNXGBURMEJABLPQ-LJQANCHMSA-N
MW417.35 g/mol
LogP2.91
Rot. Bonds5

About [2-[(2R)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate

[2-[(2R)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate (PubChem CID 92906148) has the molecular formula C19H16FN3O7 and a molecular weight of 417.35 g/mol. Its IUPAC name is [2-[(2R)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate.

Molecular Properties

Compound Name[2-[(2R)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate
PubChem CID92906148
Molecular FormulaC19H16FN3O7
Molecular Weight417.35 g/mol
Exact Mass417.10
IUPAC Name[2-[(2R)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate
SMILESCOc1cc([N+](=O)[O-])cc(C2=NN(C(C)=O)[C@@H](c3ccc(F)cc3)O2)c1OC(C)=O
InChIInChI=1S/C19H16FN3O7/c1-10(24)22-19(12-4-6-13(20)7-5-12)30-18(21-22)15-8-14(23(26)27)9-16(28-3)17(15)29-11(2)25/h4-9,19H,1-3H3/t19-/m1/s1
InChIKeyNXGBURMEJABLPQ-LJQANCHMSA-N
XLogP2.91
TPSA120.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 52.91
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(3-acetyl-2-naphthalen-1-yl-2H-1,3,4-oxadiazol-5-yl)-6-methoxy-4-nitrophenyl] acetate
CID 46352321
[2-[(2R)-3-acetyl-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate
CID 98334712
[2-[3-acetyl-2-[4-[(4-fluorobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate
CID 46352353
[2-[3-acetyl-2-(4-hydroxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate
CID 46352240
[2-(3-acetyl-2-phenyl-2H-1,3,4-oxadiazol-5-yl)-4-nitrophenyl] acetate
CID 46352223
[2-[2-(4-acetamidophenyl)-3-acetyl-2H-1,3,4-oxadiazol-5-yl]-6-methoxyphenyl] acetate
CID 53020470
1-[(2S)-5-(3,5-dinitrophenyl)-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063907
[4-[(2S)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate
CID 95053156
[4-[(2S)-3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate
CID 92712728
[4-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
CID 92712711
[3-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
CID 92712675
[4-[(2S)-3-acetyl-2-(5-bromo-3-pyridinyl)-2H-1,3,4-oxadiazol-5-yl]-2-methoxy-6-nitrophenyl] acetate
CID 92712878

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate?
The IUPAC name of [2-[(2R)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate (CID 92906148) is [2-[(2R)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate.
What is the SMILES notation for [2-[(2R)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate?
The canonical SMILES for [2-[(2R)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate is COc1cc([N+](=O)[O-])cc(C2=NN(C(C)=O)[C@@H](c3ccc(F)cc3)O2)c1OC(C)=O.
What is the InChIKey of [2-[(2R)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate?
The InChIKey is NXGBURMEJABLPQ-LJQANCHMSA-N. The full InChI is InChI=1S/C19H16FN3O7/c1-10(24)22-19(12-4-6-13(20)7-5-12)30-18(21-22)15-8-14(23(26)27)9-16(28-3)17(15)29-11(2)25/h4-9,19H,1-3H3/t19-/m1/s1.
What are the key properties of [2-[(2R)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate?
[2-[(2R)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate has a molecular weight of 417.35 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate is sourced from PubChem (CID 92906148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).