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

C23H20N4O7 — CID 98334712

IUPAC[2-[(2R)-3-acetyl-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate
SMILESCOc1cc([N+](=O)[O-])cc(C2=NN(C(C)=O)[C@@H](c3cc(C)nc4ccccc34)O2)c1OC(C)=O
InChIInChI=1S/C23H20N4O7/c1-12-9-17(16-7-5-6-8-19(16)24-12)23-26(13(2)28)25-22(34-23)18-10-15(27(30)31)11-20(32-4)21(18)33-14(3)29/h5-11,23H,1-4H3/t23-/m1/s1
InChIKeyPIUAOHWXZGQYPB-HSZRJFAPSA-N
MW464.43 g/mol
LogP3.62
Rot. Bonds5

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

[2-[(2R)-3-acetyl-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate (PubChem CID 98334712) has the molecular formula C23H20N4O7 and a molecular weight of 464.43 g/mol. Its IUPAC name is [2-[(2R)-3-acetyl-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate.

Molecular Properties

Compound Name[2-[(2R)-3-acetyl-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate
PubChem CID98334712
Molecular FormulaC23H20N4O7
Molecular Weight464.43 g/mol
Exact Mass464.13
IUPAC Name[2-[(2R)-3-acetyl-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate
SMILESCOc1cc([N+](=O)[O-])cc(C2=NN(C(C)=O)[C@@H](c3cc(C)nc4ccccc34)O2)c1OC(C)=O
InChIInChI=1S/C23H20N4O7/c1-12-9-17(16-7-5-6-8-19(16)24-12)23-26(13(2)28)25-22(34-23)18-10-15(27(30)31)11-20(32-4)21(18)33-14(3)29/h5-11,23H,1-4H3/t23-/m1/s1
InChIKeyPIUAOHWXZGQYPB-HSZRJFAPSA-N
XLogP3.62
TPSA133.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 53.62
H-Bond Donors ≤ 50
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'}, {'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-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate
CID 92906148
[1-[(2R)-3-acetyl-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate
CID 92751951
1-[2-(2-phenylquinolin-4-yl)-5-(2,3,4-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 22577280
[2-(3-acetyl-2-phenyl-2H-1,3,4-oxadiazol-5-yl)-4-nitrophenyl] acetate
CID 46352223
[2-[(2S)-3-acetyl-5-(2-methylphenyl)-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate
CID 98222644
[4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-bromo-6-methoxyphenyl] acetate
CID 98334473
[4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] acetate
CID 92751883
[3-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
CID 92712675
[2-[3-acetyl-2-(4-hydroxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate
CID 46352240
1-[(2R)-2-(2-methoxynaphthalen-1-yl)-5-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063817
[2-[(2R)-3-acetyl-2-(5-bromo-2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate
CID 98165459

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-3-acetyl-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate?
The IUPAC name of [2-[(2R)-3-acetyl-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate (CID 98334712) is [2-[(2R)-3-acetyl-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate.
What is the SMILES notation for [2-[(2R)-3-acetyl-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate?
The canonical SMILES for [2-[(2R)-3-acetyl-2-(2-methylquinolin-4-yl)-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](c3cc(C)nc4ccccc34)O2)c1OC(C)=O.
What is the InChIKey of [2-[(2R)-3-acetyl-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate?
The InChIKey is PIUAOHWXZGQYPB-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H20N4O7/c1-12-9-17(16-7-5-6-8-19(16)24-12)23-26(13(2)28)25-22(34-23)18-10-15(27(30)31)11-20(32-4)21(18)33-14(3)29/h5-11,23H,1-4H3/t23-/m1/s1.
What are the key properties of [2-[(2R)-3-acetyl-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate?
[2-[(2R)-3-acetyl-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate has a molecular weight of 464.43 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-3-acetyl-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate is sourced from PubChem (CID 98334712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).