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

C23H19N3O7 — CID 46352321

IUPAC[2-(3-acetyl-2-naphthalen-1-yl-2H-1,3,4-oxadiazol-5-yl)-6-methoxy-4-nitrophenyl] acetate
SMILESCOc1cc([N+](=O)[O-])cc(C2=NN(C(C)=O)C(c3cccc4ccccc34)O2)c1OC(C)=O
InChIInChI=1S/C23H19N3O7/c1-13(27)25-23(18-10-6-8-15-7-4-5-9-17(15)18)33-22(24-25)19-11-16(26(29)30)12-20(31-3)21(19)32-14(2)28/h4-12,23H,1-3H3
InChIKeyKDWLFQGTCQHNFZ-UHFFFAOYSA-N
MW449.42 g/mol
LogP3.92
Rot. Bonds5

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

[2-(3-acetyl-2-naphthalen-1-yl-2H-1,3,4-oxadiazol-5-yl)-6-methoxy-4-nitrophenyl] acetate (PubChem CID 46352321) has the molecular formula C23H19N3O7 and a molecular weight of 449.42 g/mol. Its IUPAC name is [2-(3-acetyl-2-naphthalen-1-yl-2H-1,3,4-oxadiazol-5-yl)-6-methoxy-4-nitrophenyl] acetate.

Molecular Properties

Compound Name[2-(3-acetyl-2-naphthalen-1-yl-2H-1,3,4-oxadiazol-5-yl)-6-methoxy-4-nitrophenyl] acetate
PubChem CID46352321
Molecular FormulaC23H19N3O7
Molecular Weight449.42 g/mol
Exact Mass449.12
IUPAC Name[2-(3-acetyl-2-naphthalen-1-yl-2H-1,3,4-oxadiazol-5-yl)-6-methoxy-4-nitrophenyl] acetate
SMILESCOc1cc([N+](=O)[O-])cc(C2=NN(C(C)=O)C(c3cccc4ccccc34)O2)c1OC(C)=O
InChIInChI=1S/C23H19N3O7/c1-13(27)25-23(18-10-6-8-15-7-4-5-9-17(15)18)33-22(24-25)19-11-16(26(29)30)12-20(31-3)21(19)32-14(2)28/h4-12,23H,1-3H3
InChIKeyKDWLFQGTCQHNFZ-UHFFFAOYSA-N
XLogP3.92
TPSA120.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 53.92
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-[(2R)-3-acetyl-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate
CID 98334712
[2-[(2R)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate
CID 92906148
[3-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
CID 92712675
1-[(2R)-2-(2-methoxynaphthalen-1-yl)-5-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063817
[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
[3-[3-acetyl-5-(2-hydroxyphenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
CID 135624448
[4-[(2S)-3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate
CID 92712728
[2-[(2R)-3-acetyl-2-(5-bromo-2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate
CID 98165459
1-[(2R)-5-(3-bromophenyl)-2-naphthalen-1-yl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92707049
[2-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate
CID 92712691
1-[(2R)-2-(2-hydroxy-3-methoxyphenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95053093

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetyl-2-naphthalen-1-yl-2H-1,3,4-oxadiazol-5-yl)-6-methoxy-4-nitrophenyl] acetate?
The IUPAC name of [2-(3-acetyl-2-naphthalen-1-yl-2H-1,3,4-oxadiazol-5-yl)-6-methoxy-4-nitrophenyl] acetate (CID 46352321) is [2-(3-acetyl-2-naphthalen-1-yl-2H-1,3,4-oxadiazol-5-yl)-6-methoxy-4-nitrophenyl] acetate.
What is the SMILES notation for [2-(3-acetyl-2-naphthalen-1-yl-2H-1,3,4-oxadiazol-5-yl)-6-methoxy-4-nitrophenyl] acetate?
The canonical SMILES for [2-(3-acetyl-2-naphthalen-1-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(c3cccc4ccccc34)O2)c1OC(C)=O.
What is the InChIKey of [2-(3-acetyl-2-naphthalen-1-yl-2H-1,3,4-oxadiazol-5-yl)-6-methoxy-4-nitrophenyl] acetate?
The InChIKey is KDWLFQGTCQHNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O7/c1-13(27)25-23(18-10-6-8-15-7-4-5-9-17(15)18)33-22(24-25)19-11-16(26(29)30)12-20(31-3)21(19)32-14(2)28/h4-12,23H,1-3H3.
What are the key properties of [2-(3-acetyl-2-naphthalen-1-yl-2H-1,3,4-oxadiazol-5-yl)-6-methoxy-4-nitrophenyl] acetate?
[2-(3-acetyl-2-naphthalen-1-yl-2H-1,3,4-oxadiazol-5-yl)-6-methoxy-4-nitrophenyl] acetate has a molecular weight of 449.42 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetyl-2-naphthalen-1-yl-2H-1,3,4-oxadiazol-5-yl)-6-methoxy-4-nitrophenyl] acetate is sourced from PubChem (CID 46352321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).